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

C24H23ClN4O3S3 — CID 43968091

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12
InChIInChI=1S/C24H23ClN4O3S3/c1-16-4-2-6-19-22(16)27-24(33-19)29(15-17-5-3-11-26-14-17)23(30)18-9-12-28(13-10-18)35(31,32)21-8-7-20(25)34-21/h2-8,11,14,18H,9-10,12-13,15H2,1H3
InChIKeyDXIBOKXHILPODA-UHFFFAOYSA-N
MW547.13 g/mol
LogP5.35
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 43968091) has the molecular formula C24H23ClN4O3S3 and a molecular weight of 547.13 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID43968091
Molecular FormulaC24H23ClN4O3S3
Molecular Weight547.13 g/mol
Exact Mass546.06
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12
InChIInChI=1S/C24H23ClN4O3S3/c1-16-4-2-6-19-22(16)27-24(33-19)29(15-17-5-3-11-26-14-17)23(30)18-9-12-28(13-10-18)35(31,32)21-8-7-20(25)34-21/h2-8,11,14,18H,9-10,12-13,15H2,1H3
InChIKeyDXIBOKXHILPODA-UHFFFAOYSA-N
XLogP5.35
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.13
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 43968091) is 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is DXIBOKXHILPODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3S3/c1-16-4-2-6-19-22(16)27-24(33-19)29(15-17-5-3-11-26-14-17)23(30)18-9-12-28(13-10-18)35(31,32)21-8-7-20(25)34-21/h2-8,11,14,18H,9-10,12-13,15H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 547.13 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 43968091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).