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

C24H23N3O4S3 — CID 25187967

IUPACN-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIInChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
InChIKeyRNXVEWJEICSYKI-UHFFFAOYSA-N
MW513.67 g/mol
LogP5.07
Rot. Bonds6

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

N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25187967) has the molecular formula C24H23N3O4S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25187967
Molecular FormulaC24H23N3O4S3
Molecular Weight513.67 g/mol
Exact Mass513.09
IUPAC NameN-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIInChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28)
InChIKeyRNXVEWJEICSYKI-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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25187967) is N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12.
What is the InChIKey of N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is RNXVEWJEICSYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S3/c1-31-19-4-2-5-20-22(19)26-24(33-20)17-7-9-18(10-8-17)25-23(28)16-11-13-27(14-12-16)34(29,30)21-6-3-15-32-21/h2-10,15-16H,11-14H2,1H3,(H,25,28).
What are the key properties of N-[4-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(4-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-(4-methoxy-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25187967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).