N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide

C29H35N7O2S — CID 152835622

IUPACN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C(C)C)c3)s2)cc1
InChIInChI=1S/C29H35N7O2S/c1-18(2)26(37)32-24-15-20(13-14-30-24)9-12-22-17-31-28(39-22)34-27(38)33-25-16-23(29(4,5)6)35-36(25)21-10-7-19(3)8-11-21/h7-8,10-11,13-18H,9,12H2,1-6H3,(H,30,32,37)(H2,31,33,34,38)
InChIKeySXGUCMPYPHACHE-UHFFFAOYSA-N
MW545.71 g/mol
LogP6.35
Rot. Bonds8

About N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide

N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide (PubChem CID 152835622) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide
PubChem CID152835622
Molecular FormulaC29H35N7O2S
Molecular Weight545.71 g/mol
Exact Mass545.26
IUPAC NameN-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C(C)C)c3)s2)cc1
InChIInChI=1S/C29H35N7O2S/c1-18(2)26(37)32-24-15-20(13-14-30-24)9-12-22-17-31-28(39-22)34-27(38)33-25-16-23(29(4,5)6)35-36(25)21-10-7-19(3)8-11-21/h7-8,10-11,13-18H,9,12H2,1-6H3,(H,30,32,37)(H2,31,33,34,38)
InChIKeySXGUCMPYPHACHE-UHFFFAOYSA-N
XLogP6.35
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide (CID 152835622) is N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ncc(CCc3ccnc(NC(=O)C(C)C)c3)s2)cc1.
What is the InChIKey of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide?
The InChIKey is SXGUCMPYPHACHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-18(2)26(37)32-24-15-20(13-14-30-24)9-12-22-17-31-28(39-22)34-27(38)33-25-16-23(29(4,5)6)35-36(25)21-10-7-19(3)8-11-21/h7-8,10-11,13-18H,9,12H2,1-6H3,(H,30,32,37)(H2,31,33,34,38).
What are the key properties of N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide?
N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide has a molecular weight of 545.71 g/mol, XLogP of 6.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 152835622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).