(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

C21H26N2O3S3 — CID 46523848

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C)Sc4ccccc43)C2)s1
InChIInChI=1S/C21H26N2O3S3/c1-15-9-10-20(28-15)29(25,26)22-12-5-6-17(14-22)21(24)23-13-11-16(2)27-19-8-4-3-7-18(19)23/h3-4,7-10,16-17H,5-6,11-14H2,1-2H3
InChIKeySBPFLWXKNRPSPP-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.37
Rot. Bonds3

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 46523848) has the molecular formula C21H26N2O3S3 and a molecular weight of 450.65 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID46523848
Molecular FormulaC21H26N2O3S3
Molecular Weight450.65 g/mol
Exact Mass450.11
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C)Sc4ccccc43)C2)s1
InChIInChI=1S/C21H26N2O3S3/c1-15-9-10-20(28-15)29(25,26)22-12-5-6-17(14-22)21(24)23-13-11-16(2)27-19-8-4-3-7-18(19)23/h3-4,7-10,16-17H,5-6,11-14H2,1-2H3
InChIKeySBPFLWXKNRPSPP-UHFFFAOYSA-N
XLogP4.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 27693344
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 46564016
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46521682
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
(2-methylpiperazin-1-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119473386
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 40782946
[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541572
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60599694
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
3-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine
CID 4729251
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone (CID 46523848) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC(C)Sc4ccccc43)C2)s1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is SBPFLWXKNRPSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S3/c1-15-9-10-20(28-15)29(25,26)22-12-5-6-17(14-22)21(24)23-13-11-16(2)27-19-8-4-3-7-18(19)23/h3-4,7-10,16-17H,5-6,11-14H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 450.65 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 46523848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).