(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

C23H28N2O3S2 — CID 46653494

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C23H28N2O3S2/c1-17-10-11-19(30(27,28)24-13-6-3-7-14-24)16-20(17)23(26)25-15-12-18(2)29-22-9-5-4-8-21(22)25/h4-5,8-11,16,18H,3,6-7,12-15H2,1-2H3
InChIKeyVYKHWKXPTJJCIB-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.70
Rot. Bonds3

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 46653494) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID46653494
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C23H28N2O3S2/c1-17-10-11-19(30(27,28)24-13-6-3-7-14-24)16-20(17)23(26)25-15-12-18(2)29-22-9-5-4-8-21(22)25/h4-5,8-11,16,18H,3,6-7,12-15H2,1-2H3
InChIKeyVYKHWKXPTJJCIB-UHFFFAOYSA-N
XLogP4.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 41132464
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
N,2-dimethyl-N-(4-methylcyclohexyl)-5-piperidin-1-ylsulfonylbenzamide
CID 55372562
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
(2S)-1-(2-methyl-5-pyrrolidin-1-ylsulfonylbenzoyl)pyrrolidine-2-carboxylic acid
CID 41273099

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (CID 46653494) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCC(C)Sc2ccccc21.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is VYKHWKXPTJJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-17-10-11-19(30(27,28)24-13-6-3-7-14-24)16-20(17)23(26)25-15-12-18(2)29-22-9-5-4-8-21(22)25/h4-5,8-11,16,18H,3,6-7,12-15H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 444.62 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 46653494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).