1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C23H29N3O3S2 — CID 100891566

IUPAC1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)cc21
InChIInChI=1S/C23H29N3O3S2/c1-17-6-4-7-20(14-17)25-12-11-24(16-18(25)2)31(28,29)21-8-9-23-22(15-21)26(19(3)27)10-5-13-30-23/h4,6-9,14-15,18H,5,10-13,16H2,1-3H3/t18-/m1/s1
InChIKeyDKRGGPDSRBSWGE-GOSISDBHSA-N
MW459.64 g/mol
LogP3.74
Rot. Bonds3

About 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 100891566) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID100891566
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)cc21
InChIInChI=1S/C23H29N3O3S2/c1-17-6-4-7-20(14-17)25-12-11-24(16-18(25)2)31(28,29)21-8-9-23-22(15-21)26(19(3)27)10-5-13-30-23/h4,6-9,14-15,18H,5,10-13,16H2,1-3H3/t18-/m1/s1
InChIKeyDKRGGPDSRBSWGE-GOSISDBHSA-N
XLogP3.74
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[7-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 53007414
4-(benzenesulfonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 3406889
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 95072058
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
4-(3-chloro-4-fluorophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3315256
1,4-dimethyl-6-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonylquinoxaline-2,3-dione
CID 3244269
3-methyl-5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1-benzofuran-2-carboxylic acid
CID 4286746
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
(2R)-2-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 7042227

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 100891566) is 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is CC(=O)N1CCCSc2ccc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)cc21.
What is the InChIKey of 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is DKRGGPDSRBSWGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-17-6-4-7-20(14-17)25-12-11-24(16-18(25)2)31(28,29)21-8-9-23-22(15-21)26(19(3)27)10-5-13-30-23/h4,6-9,14-15,18H,5,10-13,16H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 459.64 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 100891566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).