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

C19H19Cl2N5O4S2 — CID 25223122

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223122) has the molecular formula C19H19Cl2N5O4S2 and a molecular weight of 516.43 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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 25223122
• Molecular Formula: C19H19Cl2N5O4S2
• Molecular Weight: 516.43 g/mol
• Exact Mass: 515.03
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid
• SMILES: CO[C@H]1CN(c2nc(-c3nccs3)c(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
• InChI: InChI=1S/C19H19Cl2N5O4S2/c1-8-11(20)12(21)13(23-8)16(27)24-9-3-5-26(7-10(9)30-2)19-25-14(15(32-19)18(28)29)17-22-4-6-31-17/h4,6,9-10,23H,3,5,7H2,1-2H3,(H,24,27)(H,28,29)/t9-,10+/m1/s1
• InChIKey: WCCQHHYTDZGLAO-ZJUUUORDSA-N
• XLogP: 3.93
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid (CID 25223122) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(-c3nccs3)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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is WCCQHHYTDZGLAO-ZJUUUORDSA-N. The full InChI is InChI=1S/C19H19Cl2N5O4S2/c1-8-11(20)12(21)13(23-8)16(27)24-9-3-5-26(7-10(9)30-2)19-25-14(15(32-19)18(28)29)17-22-4-6-31-17/h4,6,9-10,23H,3,5,7H2,1-2H3,(H,24,27)(H,28,29)/t9-,10+/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-(1,3-thiazol-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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 516.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).