N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C23H20Cl2N4O3S3 — CID 43968109

About N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 43968109) has the molecular formula C23H20Cl2N4O3S3 and a molecular weight of 567.55 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 43968109
• Molecular Formula: C23H20Cl2N4O3S3
• Molecular Weight: 567.55 g/mol
• Exact Mass: 566.01
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C23H20Cl2N4O3S3/c24-17-4-1-5-18-21(17)27-23(33-18)29(14-15-3-2-10-26-13-15)22(30)16-8-11-28(12-9-16)35(31,32)20-7-6-19(25)34-20/h1-7,10,13,16H,8-9,11-12,14H2
• InChIKey: QGHSTUUMIIOVLK-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 43968109) is N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is O=C(C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

The InChIKey is QGHSTUUMIIOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3S3/c24-17-4-1-5-18-21(17)27-23(33-18)29(14-15-3-2-10-26-13-15)22(30)16-8-11-28(12-9-16)35(31,32)20-7-6-19(25)34-20/h1-7,10,13,16H,8-9,11-12,14H2.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?

N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43968109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).