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

C22H34Cl3N7O3S — CID 86648865

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

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 86648865) has the molecular formula C22H34Cl3N7O3S and a molecular weight of 582.99 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
• PubChem CID: 86648865
• Molecular Formula: C22H34Cl3N7O3S
• Molecular Weight: 582.99 g/mol
• Exact Mass: 581.15
• IUPAC Name: 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
• SMILES: CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)NC4CCNCC4)s3)C[C@H]2OC)nc1Cl.Cl.Cl
• InChI: InChI=1S/C22H32ClN7O3S.2ClH/c1-4-14-18(23)29-19(27-14)21(32)28-15-7-10-30(11-16(15)33-3)22-25-12(2)17(34-22)20(31)26-13-5-8-24-9-6-13;;/h13,15-16,24H,4-11H2,1-3H3,(H,26,31)(H,27,29)(H,28,32);2*1H/t15-,16+;;/m0../s1
• InChIKey: AHWNLQHSICGGHU-SLAHTUFOSA-N
• XLogP: 2.74
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.99
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride?

The IUPAC name of 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 86648865) is 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride.

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

The canonical SMILES for 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride is CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)NC4CCNCC4)s3)C[C@H]2OC)nc1Cl.Cl.Cl.

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

The InChIKey is AHWNLQHSICGGHU-SLAHTUFOSA-N. The full InChI is InChI=1S/C22H32ClN7O3S.2ClH/c1-4-14-18(23)29-19(27-14)21(32)28-15-7-10-30(11-16(15)33-3)22-25-12(2)17(34-22)20(31)26-13-5-8-24-9-6-13;;/h13,15-16,24H,4-11H2,1-3H3,(H,26,31)(H,27,29)(H,28,32);2*1H/t15-,16+;;/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]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride?

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 582.99 g/mol, XLogP of 2.74, 7 rotatable bonds, 4 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]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 86648865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).