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

C27H31N7O2S — CID 157235811

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

N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide (PubChem CID 157235811) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
• PubChem CID: 157235811
• Molecular Formula: C27H31N7O2S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.23
• IUPAC Name: N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C)c3)s2)ccn1
• InChI: InChI=1S/C27H31N7O2S/c1-17-7-6-8-20(13-17)34-24(15-22(33-34)27(3,4)5)31-25(36)32-26-29-16-21(37-26)10-9-19-11-12-28-23(14-19)30-18(2)35/h6-8,11-16H,9-10H2,1-5H3,(H,28,30,35)(H2,29,31,32,36)
• InChIKey: HWPBCPHTLRYJEO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide (CID 157235811) is N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide.

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

The canonical SMILES for N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(CCc2cnc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C)c3)s2)ccn1.

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

The InChIKey is HWPBCPHTLRYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-17-7-6-8-20(13-17)34-24(15-22(33-34)27(3,4)5)31-25(36)32-26-29-16-21(37-26)10-9-19-11-12-28-23(14-19)30-18(2)35/h6-8,11-16H,9-10H2,1-5H3,(H,28,30,35)(H2,29,31,32,36).

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

N-[4-[2-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide has a molecular weight of 517.66 g/mol, XLogP of 5.72, 7 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-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 157235811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).