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

C25H27Cl2N5O3S2 — CID 11204009

About 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[(2-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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 11204009) 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-[(2-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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 11204009
• 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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: CC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1cc(Cl)cs1
• InChI: InChI=1S/C25H27Cl2N5O3S2/c1-14-3-2-6-32(14)12-20-21(19-10-17(26)13-36-19)29-25(37-20)30-23(33)16-9-18(27)22(28-11-16)31-7-4-15(5-8-31)24(34)35/h9-11,13-15H,2-8,12H2,1H3,(H,34,35)(H,29,30,33)
• InChIKey: DNZVKBPVQKALNH-UHFFFAOYSA-N
• XLogP: 6.11
• 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	6.11
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-[(2-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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 11204009) is 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[(2-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-[(2-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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)c(Cl)c2)nc1-c1cc(Cl)cs1.

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

The InChIKey is DNZVKBPVQKALNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3S2/c1-14-3-2-6-32(14)12-20-21(19-10-17(26)13-36-19)29-25(37-20)30-23(33)16-9-18(27)22(28-11-16)31-7-4-15(5-8-31)24(34)35/h9-11,13-15H,2-8,12H2,1H3,(H,34,35)(H,29,30,33).

What are the key properties of 1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-[(2-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-[(2-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 6.11, 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-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11204009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).