7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C22H26N2O3S2 — CID 20935230

IUPAC7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2S1
InChIInChI=1S/C22H26N2O3S2/c1-16-13-22(25)23-20-15-19(7-8-21(20)28-16)29(26,27)24-11-9-18(10-12-24)14-17-5-3-2-4-6-17/h2-8,15-16,18H,9-14H2,1H3,(H,23,25)
InChIKeyHBSCNNXBFCQSQI-UHFFFAOYSA-N
MW430.60 g/mol
LogP4.15
Rot. Bonds4

About 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935230) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935230
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2S1
InChIInChI=1S/C22H26N2O3S2/c1-16-13-22(25)23-20-15-19(7-8-21(20)28-16)29(26,27)24-11-9-18(10-12-24)14-17-5-3-2-4-6-17/h2-8,15-16,18H,9-14H2,1H3,(H,23,25)
InChIKeyHBSCNNXBFCQSQI-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

6-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-4H-1,4-benzothiazin-3-one
CID 22550164
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935255
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 20926958
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
(2S)-7-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 95090292

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935230) is 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CC(=O)Nc2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)ccc2S1.
What is the InChIKey of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is HBSCNNXBFCQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-16-13-22(25)23-20-15-19(7-8-21(20)28-16)29(26,27)24-11-9-18(10-12-24)14-17-5-3-2-4-6-17/h2-8,15-16,18H,9-14H2,1H3,(H,23,25).
What are the key properties of 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 430.60 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).