4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C27H29ClN6O3S — CID 42778949

About 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42778949) has the molecular formula C27H29ClN6O3S and a molecular weight of 553.09 g/mol. Its IUPAC name is 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 42778949
• Molecular Formula: C27H29ClN6O3S
• Molecular Weight: 553.09 g/mol
• Exact Mass: 552.17
• IUPAC Name: 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)Nc1nc(CC(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H29ClN6O3S/c1-19(2)15-34(26(37)21-6-8-22(28)9-7-21)17-24(35)32-27-31-23(18-38-27)13-25(36)33(12-4-10-29)16-20-5-3-11-30-14-20/h3,5-9,11,14,18-19H,4,12-13,15-17H2,1-2H3,(H,31,32,35)
• InChIKey: UGSZKRZRDXJJTJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 119.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 42778949) is 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1nc(CC(=O)N(CCC#N)Cc2cccnc2)cs1)C(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is UGSZKRZRDXJJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3S/c1-19(2)15-34(26(37)21-6-8-22(28)9-7-21)17-24(35)32-27-31-23(18-38-27)13-25(36)33(12-4-10-29)16-20-5-3-11-30-14-20/h3,5-9,11,14,18-19H,4,12-13,15-17H2,1-2H3,(H,31,32,35).

What are the key properties of 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 553.09 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[[4-[2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42778949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).