3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

C19H22N2O3S3 — CID 17474178

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2O3S3/c22-19(21-10-4-14-25-17-6-2-1-5-16(17)21)15-8-11-20(12-9-15)27(23,24)18-7-3-13-26-18/h1-3,5-7,13,15H,4,8-12,14H2
InChIKeyUYNJZHMAPZLZMU-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.68
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (PubChem CID 17474178) has the molecular formula C19H22N2O3S3 and a molecular weight of 422.60 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
PubChem CID17474178
Molecular FormulaC19H22N2O3S3
Molecular Weight422.60 g/mol
Exact Mass422.08
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCSc2ccccc21
InChIInChI=1S/C19H22N2O3S3/c22-19(21-10-4-14-25-17-6-2-1-5-16(17)21)15-8-11-20(12-9-15)27(23,24)18-7-3-13-26-18/h1-3,5-7,13,15H,4,8-12,14H2
InChIKeyUYNJZHMAPZLZMU-UHFFFAOYSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 18189913
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 37006753
piperidin-1-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 4605989
cyclobutyl-[4-(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]methanone
CID 56510993
methyl 2-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 55342506
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296568
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 9296574
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 30788085
2,3-dihydro-1,4-benzothiazin-4-yl-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 55413240
1-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]ethanone
CID 110742076
N-(4-bromophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810583
N-(4-iodophenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2388200

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone (CID 17474178) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
The InChIKey is UYNJZHMAPZLZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S3/c22-19(21-10-4-14-25-17-6-2-1-5-16(17)21)15-8-11-20(12-9-15)27(23,24)18-7-3-13-26-18/h1-3,5-7,13,15H,4,8-12,14H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone has a molecular weight of 422.60 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 17474178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).