1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

C25H27Cl2N5O3S2 — CID 87778494

About 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 87778494) has the molecular formula C25H27Cl2N5O3S2 and a molecular weight of 580.56 g/mol. Its IUPAC name is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 87778494
• Molecular Formula: C25H27Cl2N5O3S2
• Molecular Weight: 580.56 g/mol
• Exact Mass: 579.09
• IUPAC Name: 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: C[C@@H]1CCN(Cc2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)nc2-c2cc(Cl)cs2)C1
• InChI: InChI=1S/C25H27Cl2N5O3S2/c1-14-2-5-31(11-14)12-20-21(19-9-17(26)13-36-19)29-25(37-20)30-23(33)16-8-18(27)22(28-10-16)32-6-3-15(4-7-32)24(34)35/h8-10,13-15H,2-7,11-12H2,1H3,(H,34,35)(H,29,30,33)/t14-/m1/s1
• InChIKey: FRGNWGPWIINKIF-CQSZACIVSA-N
• XLogP: 5.97
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 87778494) is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is C[C@@H]1CCN(Cc2sc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)c(Cl)c3)nc2-c2cc(Cl)cs2)C1.

What is the InChIKey of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is FRGNWGPWIINKIF-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3S2/c1-14-2-5-31(11-14)12-20-21(19-9-17(26)13-36-19)29-25(37-20)30-23(33)16-8-18(27)22(28-10-16)32-6-3-15(4-7-32)24(34)35/h8-10,13-15H,2-7,11-12H2,1H3,(H,34,35)(H,29,30,33)/t14-/m1/s1.

What are the key properties of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 580.56 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 87778494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).