N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C24H23N3O4S3 — CID 25187966

IUPACN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H23N3O4S3/c1-31-19-8-9-20-21(15-19)33-24(26-20)17-4-6-18(7-5-17)25-23(28)16-10-12-27(13-11-16)34(29,30)22-3-2-14-32-22/h2-9,14-16H,10-13H2,1H3,(H,25,28)
InChIKeyYMAXRYVMSAPPFT-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.07
Rot. Bonds6

About N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25187966) has the molecular formula C24H23N3O4S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25187966
Molecular FormulaC24H23N3O4S3
Molecular Weight513.67 g/mol
Exact Mass513.09
IUPAC NameN-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1
InChIInChI=1S/C24H23N3O4S3/c1-31-19-8-9-20-21(15-19)33-24(26-20)17-4-6-18(7-5-17)25-23(28)16-10-12-27(13-11-16)34(29,30)22-3-2-14-32-22/h2-9,14-16H,10-13H2,1H3,(H,25,28)
InChIKeyYMAXRYVMSAPPFT-UHFFFAOYSA-N
XLogP5.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]cyclopropanecarboxamide
CID 57393591
N-(3,5-dimethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7960898
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397969
(3S)-N-(4-methoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51427170
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830572
N-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 25187969
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
1-(2-fluorophenyl)sulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 26909695
1-butylsulfonyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 52639048

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25187966) is N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is YMAXRYVMSAPPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S3/c1-31-19-8-9-20-21(15-19)33-24(26-20)17-4-6-18(7-5-17)25-23(28)16-10-12-27(13-11-16)34(29,30)22-3-2-14-32-22/h2-9,14-16H,10-13H2,1H3,(H,25,28).
What are the key properties of N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 513.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25187966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).