benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide

C117H134N28O11S4 — CID 162070789

IUPACbenzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)OCc4ccccc4)c3)s2)cc1
InChIInChI=1S/C33H35N7O3S.C29H35N7O3S.C28H33N7O3S.C27H31N7O2S/c1-22-10-13-25(14-11-22)40-29(19-27(39-40)33(2,3)4)37-30(41)38-31-35-20-26(44-31)15-12-23-16-17-34-28(18-23)36-32(42)43-21-24-8-6-5-7-9-24;1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5;1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5;1-17-6-9-20(10-7-17)34-24(15-22(33-34)27(3,4)5)31-25(36)32-26-29-16-21(37-26)11-8-19-12-13-28-23(14-19)30-18(2)35/h5-11,13-14,16-20H,12,15,21H2,1-4H3,(H,34,36,42)(H2,35,37,38,41);6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38);6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37);6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,35)(H2,29,31,32,36)
InChIKeyZBAYUGQQIPBOPI-UHFFFAOYSA-N
MW2236.81 g/mol
LogP24.30
Rot. Bonds35

About benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide

benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide (PubChem CID 162070789) has the molecular formula C117H134N28O11S4 and a molecular weight of 2236.81 g/mol. Its IUPAC name is benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide.

Molecular Properties

Compound Namebenzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
PubChem CID162070789
Molecular FormulaC117H134N28O11S4
Molecular Weight2236.81 g/mol
Exact Mass2234.97
IUPAC Namebenzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide
SMILESCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)OCc4ccccc4)c3)s2)cc1
InChIInChI=1S/C33H35N7O3S.C29H35N7O3S.C28H33N7O3S.C27H31N7O2S/c1-22-10-13-25(14-11-22)40-29(19-27(39-40)33(2,3)4)37-30(41)38-31-35-20-26(44-31)15-12-23-16-17-34-28(18-23)36-32(42)43-21-24-8-6-5-7-9-24;1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5;1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5;1-17-6-9-20(10-7-17)34-24(15-22(33-34)27(3,4)5)31-25(36)32-26-29-16-21(37-26)11-8-19-12-13-28-23(14-19)30-18(2)35/h5-11,13-14,16-20H,12,15,21H2,1-4H3,(H,34,36,42)(H2,35,37,38,41);6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38);6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37);6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,35)(H2,29,31,32,36)
InChIKeyZBAYUGQQIPBOPI-UHFFFAOYSA-N
XLogP24.30
TPSA483.01 Ų
H-Bond Donors12
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002236.81
LogP ≤ 524.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1031

Analyze benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The IUPAC name of benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide (CID 162070789) is benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide.
What is the SMILES notation for benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The canonical SMILES for benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide is CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.COCCC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)s2)ccn1.Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)OCc4ccccc4)c3)s2)cc1.
What is the InChIKey of benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
The InChIKey is ZBAYUGQQIPBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O3S.C29H35N7O3S.C28H33N7O3S.C27H31N7O2S/c1-22-10-13-25(14-11-22)40-29(19-27(39-40)33(2,3)4)37-30(41)38-31-35-20-26(44-31)15-12-23-16-17-34-28(18-23)36-32(42)43-21-24-8-6-5-7-9-24;1-19-6-9-21(10-7-19)36-25(17-23(35-36)29(2,3)4)33-27(38)34-28-31-18-22(40-28)11-8-20-12-14-30-24(16-20)32-26(37)13-15-39-5;1-18-6-9-20(10-7-18)35-24(15-22(34-35)28(2,3)4)32-26(37)33-27-30-16-21(39-27)11-8-19-12-13-29-23(14-19)31-25(36)17-38-5;1-17-6-9-20(10-7-17)34-24(15-22(33-34)27(3,4)5)31-25(36)32-26-29-16-21(37-26)11-8-19-12-13-28-23(14-19)30-18(2)35/h5-11,13-14,16-20H,12,15,21H2,1-4H3,(H,34,36,42)(H2,35,37,38,41);6-7,9-10,12,14,16-18H,8,11,13,15H2,1-5H3,(H,30,32,37)(H2,31,33,34,38);6-7,9-10,12-16H,8,11,17H2,1-5H3,(H,29,31,36)(H2,30,32,33,37);6-7,9-10,12-16H,8,11H2,1-5H3,(H,28,30,35)(H2,29,31,32,36).
What are the key properties of benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide?
benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide has a molecular weight of 2236.81 g/mol, XLogP of 24.30, 35 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]carbamate;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methoxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-3-methoxypropanamide is sourced from PubChem (CID 162070789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).