2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid

C21H21Cl2N5O4S — CID 25223126

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 25223126) has the molecular formula C21H21Cl2N5O4S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
• PubChem CID: 25223126
• Molecular Formula: C21H21Cl2N5O4S
• Molecular Weight: 510.40 g/mol
• Exact Mass: 509.07
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
• SMILES: CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
• InChI: InChI=1S/C21H21Cl2N5O4S/c1-10-14(22)15(23)17(25-10)19(29)26-11-6-8-28(9-13(11)32-2)21-27-16(18(33-21)20(30)31)12-5-3-4-7-24-12/h3-5,7,11,13,25H,6,8-9H2,1-2H3,(H,26,29)(H,30,31)/t11-,13+/m1/s1
• InChIKey: BBXARSODFBVAFV-YPMHNXCESA-N
• XLogP: 3.87
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.40
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid (CID 25223126) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl.

What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?

The InChIKey is BBXARSODFBVAFV-YPMHNXCESA-N. The full InChI is InChI=1S/C21H21Cl2N5O4S/c1-10-14(22)15(23)17(25-10)19(29)26-11-6-8-28(9-13(11)32-2)21-27-16(18(33-21)20(30)31)12-5-3-4-7-24-12/h3-5,7,11,13,25H,6,8-9H2,1-2H3,(H,26,29)(H,30,31)/t11-,13+/m1/s1.

What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid?

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 510.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).