3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

C23H28N2O3S2 — CID 26004710

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCSc4ccccc43)cc2)C1
InChIInChI=1S/C23H28N2O3S2/c1-17-14-18(2)16-24(15-17)30(27,28)20-10-8-19(9-11-20)23(26)25-12-5-13-29-22-7-4-3-6-21(22)25/h3-4,6-11,17-18H,5,12-16H2,1-2H3/t17-,18+
InChIKeyGJKSZWFERPMOEH-HDICACEKSA-N
MW444.62 g/mol
LogP4.50
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 26004710) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
PubChem CID26004710
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCSc4ccccc43)cc2)C1
InChIInChI=1S/C23H28N2O3S2/c1-17-14-18(2)16-24(15-17)30(27,28)20-10-8-19(9-11-20)23(26)25-12-5-13-29-22-7-4-3-6-21(22)25/h3-4,6-11,17-18H,5,12-16H2,1-2H3/t17-,18+
InChIKeyGJKSZWFERPMOEH-HDICACEKSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 7092245
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
N-[4-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]-2-methylpropanamide
CID 39095283
2,3-dihydroindol-1-yl-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109061546
[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(1-methyl-2,3-dihydropyrido[3,4-b]pyrazin-4-yl)methanone
CID 96535254
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (CID 26004710) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCSc4ccccc43)cc2)C1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is GJKSZWFERPMOEH-HDICACEKSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-17-14-18(2)16-24(15-17)30(27,28)20-10-8-19(9-11-20)23(26)25-12-5-13-29-22-7-4-3-6-21(22)25/h3-4,6-11,17-18H,5,12-16H2,1-2H3/t17-,18+.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 444.62 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 26004710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).