1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide

C97H122N28O9S4 — CID 158800774

About 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide

1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (PubChem CID 158800774) has the molecular formula C97H122N28O9S4 and a molecular weight of 1952.50 g/mol. Its IUPAC name is 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
• PubChem CID: 158800774
• Molecular Formula: C97H122N28O9S4
• Molecular Weight: 1952.50 g/mol
• Exact Mass: 1950.88
• IUPAC Name: 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide
• SMILES: CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(N)c3)s2)n(CC2CC2)n1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(CC2CC2)n1.Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)c1
• InChI: InChI=1S/C27H31N7O3S.C24H31N7O3S.C24H31N7O2S.C22H29N7OS/c1-17-6-5-7-19(12-17)34-23(14-21(33-34)27(2,3)4)31-25(37)32-26-29-15-20(38-26)9-8-18-10-11-28-22(13-18)30-24(36)16-35;1-24(2,3)18-11-20(31(30-18)13-16-4-5-16)28-22(34)29-23-26-12-17(35-23)7-6-15-8-9-25-19(10-15)27-21(33)14-32;1-15(32)27-20-11-16(9-10-25-20)7-8-18-13-26-23(34-18)29-22(33)28-21-12-19(24(2,3)4)30-31(21)14-17-5-6-17;1-22(2,3)17-11-19(29(28-17)13-15-4-5-15)26-20(30)27-21-25-12-16(31-21)7-6-14-8-9-24-18(23)10-14/h5-7,10-15,35H,8-9,16H2,1-4H3,(H,28,30,36)(H2,29,31,32,37);8-12,16,32H,4-7,13-14H2,1-3H3,(H,25,27,33)(H2,26,28,29,34);9-13,17H,5-8,14H2,1-4H3,(H,25,27,32)(H2,26,28,29,33);8-12,15H,4-7,13H2,1-3H3,(H2,23,24)(H2,25,26,27,30)
• InChIKey: ITLMIXKAPUXFJB-UHFFFAOYSA-N
• XLogP: 17.78
• TPSA: 492.70 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 32
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1952.50
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?

The IUPAC name of 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide (CID 158800774) is 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide.

What is the SMILES notation for 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?

The canonical SMILES for 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3CC3CC3)s2)ccn1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(N)c3)s2)n(CC2CC2)n1.CC(C)(C)c1cc(NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)n(CC2CC2)n1.Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)CO)c3)s2)c1.

What is the InChIKey of 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?

The InChIKey is ITLMIXKAPUXFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S.C24H31N7O3S.C24H31N7O2S.C22H29N7OS/c1-17-6-5-7-19(12-17)34-23(14-21(33-34)27(2,3)4)31-25(37)32-26-29-15-20(38-26)9-8-18-10-11-28-22(13-18)30-24(36)16-35;1-24(2,3)18-11-20(31(30-18)13-16-4-5-16)28-22(34)29-23-26-12-17(35-23)7-6-15-8-9-25-19(10-15)27-21(33)14-32;1-15(32)27-20-11-16(9-10-25-20)7-8-18-13-26-23(34-18)29-22(33)28-21-12-19(24(2,3)4)30-31(21)14-17-5-6-17;1-22(2,3)17-11-19(29(28-17)13-15-4-5-15)26-20(30)27-21-25-12-16(31-21)7-6-14-8-9-24-18(23)10-14/h5-7,10-15,35H,8-9,16H2,1-4H3,(H,28,30,36)(H2,29,31,32,37);8-12,16,32H,4-7,13-14H2,1-3H3,(H,25,27,33)(H2,26,28,29,34);9-13,17H,5-8,14H2,1-4H3,(H,25,27,32)(H2,26,28,29,33);8-12,15H,4-7,13H2,1-3H3,(H2,23,24)(H2,25,26,27,30).

What are the key properties of 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide?

1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide has a molecular weight of 1952.50 g/mol, XLogP of 17.78, 32 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2-amino-4-pyridinyl)ethyl]-1,3-thiazol-2-yl]-3-[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]urea;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide;N-[4-[2-[2-[[3-tert-butyl-1-(cyclopropylmethyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide;N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-hydroxyacetamide is sourced from PubChem (CID 158800774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).