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

C20H29N3O3S2 — CID 20935198

IUPAC7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc2S1
InChIInChI=1S/C20H29N3O3S2/c1-15-13-20(24)21-18-14-17(7-8-19(18)27-15)28(25,26)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,14-16H,2-6,9-13H2,1H3,(H,21,24)
InChIKeyOPQKHPPGQNUXDY-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.15
Rot. Bonds3

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

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20935198) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20935198
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC1CC(=O)Nc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc2S1
InChIInChI=1S/C20H29N3O3S2/c1-15-13-20(24)21-18-14-17(7-8-19(18)27-15)28(25,26)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,14-16H,2-6,9-13H2,1H3,(H,21,24)
InChIKeyOPQKHPPGQNUXDY-UHFFFAOYSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230
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
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 126458753
2-methyl-6-piperidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 110759488
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
2-methyl-6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzothiazin-3-one
CID 22550140
5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
CID 46281865
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20935198) is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC1CC(=O)Nc2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)ccc2S1.
What is the InChIKey of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is OPQKHPPGQNUXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-15-13-20(24)21-18-14-17(7-8-19(18)27-15)28(25,26)23-11-9-22(10-12-23)16-5-3-2-4-6-16/h7-8,14-16H,2-6,9-13H2,1H3,(H,21,24).
What are the key properties of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 423.60 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20935198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).