2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H26ClN7O3S — CID 86648855

About 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 86648855) has the molecular formula C20H26ClN7O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 86648855
• Molecular Formula: C20H26ClN7O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.15
• IUPAC Name: 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)NCCC#N)s3)C[C@H]2OC)nc1Cl
• InChI: InChI=1S/C20H26ClN7O3S/c1-4-12-16(21)27-17(25-12)19(30)26-13-6-9-28(10-14(13)31-3)20-24-11(2)15(32-20)18(29)23-8-5-7-22/h13-14H,4-6,8-10H2,1-3H3,(H,23,29)(H,25,27)(H,26,30)/t13-,14+/m0/s1
• InChIKey: BCJFVTZAFSKCQE-UONOGXRCSA-N
• XLogP: 2.06
• TPSA: 136.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 86648855) is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide is CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)NCCC#N)s3)C[C@H]2OC)nc1Cl.

What is the InChIKey of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is BCJFVTZAFSKCQE-UONOGXRCSA-N. The full InChI is InChI=1S/C20H26ClN7O3S/c1-4-12-16(21)27-17(25-12)19(30)26-13-6-9-28(10-14(13)31-3)20-24-11(2)15(32-20)18(29)23-8-5-7-22/h13-14H,4-6,8-10H2,1-3H3,(H,23,29)(H,25,27)(H,26,30)/t13-,14+/m0/s1.

What are the key properties of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide?

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).