4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C21H27N3O3S3 — CID 20935881

IUPAC4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)NCC3CCN(CCc4cccs4)CC3)cc2N1
InChIInChI=1S/C21H27N3O3S3/c25-21-8-13-29-20-4-3-18(14-19(20)23-21)30(26,27)22-15-16-5-9-24(10-6-16)11-7-17-2-1-12-28-17/h1-4,12,14,16,22H,5-11,13,15H2,(H,23,25)
InChIKeyPJOLRVZHPIYKBE-UHFFFAOYSA-N
MW465.67 g/mol
LogP3.42
Rot. Bonds7

About 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935881) has the molecular formula C21H27N3O3S3 and a molecular weight of 465.67 g/mol. Its IUPAC name is 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935881
Molecular FormulaC21H27N3O3S3
Molecular Weight465.67 g/mol
Exact Mass465.12
IUPAC Name4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)NCC3CCN(CCc4cccs4)CC3)cc2N1
InChIInChI=1S/C21H27N3O3S3/c25-21-8-13-29-20-4-3-18(14-19(20)23-21)30(26,27)22-15-16-5-9-24(10-6-16)11-7-17-2-1-12-28-17/h1-4,12,14,16,22H,5-11,13,15H2,(H,23,25)
InChIKeyPJOLRVZHPIYKBE-UHFFFAOYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46335990
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795
ethyl 2,5-dimethyl-4-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methylsulfamoyl]-1H-pyrrole-3-carboxylate
CID 20938516
4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888328
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927771
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
N-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 45106741

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935881) is 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1CCSc2ccc(S(=O)(=O)NCC3CCN(CCc4cccs4)CC3)cc2N1.
What is the InChIKey of 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is PJOLRVZHPIYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S3/c25-21-8-13-29-20-4-3-18(14-19(20)23-21)30(26,27)22-15-16-5-9-24(10-6-16)11-7-17-2-1-12-28-17/h1-4,12,14,16,22H,5-11,13,15H2,(H,23,25).
What are the key properties of 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 465.67 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).