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

C18H18Cl2N4O4S — CID 87496344

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 87496344) has the molecular formula C18H18Cl2N4O4S and a molecular weight of 457.34 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-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-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 87496344
• Molecular Formula: C18H18Cl2N4O4S
• Molecular Weight: 457.34 g/mol
• Exact Mass: 456.04
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: C#CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl
• InChI: InChI=1S/C18H18Cl2N4O4S/c1-3-6-28-11-8-24(18-21-7-12(29-18)17(26)27)5-4-10(11)23-16(25)15-14(20)13(19)9(2)22-15/h1,7,10-11,22H,4-6,8H2,2H3,(H,23,25)(H,26,27)/t10-,11+/m1/s1
• InChIKey: UWMRJZLOIXXBAL-MNOVXSKESA-N
• XLogP: 2.81
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.34
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-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-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 87496344) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-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-prop-2-ynoxypiperidin-1-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-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is C#CCO[C@H]1CN(c2ncc(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-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is UWMRJZLOIXXBAL-MNOVXSKESA-N. The full InChI is InChI=1S/C18H18Cl2N4O4S/c1-3-6-28-11-8-24(18-21-7-12(29-18)17(26)27)5-4-10(11)23-16(25)15-14(20)13(19)9(2)22-15/h1,7,10-11,22H,4-6,8H2,2H3,(H,23,25)(H,26,27)/t10-,11+/m1/s1.

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

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 457.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-prop-2-ynoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87496344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).