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

C19H27N3O3S2 — CID 20927704

IUPAC7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2N1
InChIInChI=1S/C19H27N3O3S2/c23-19-8-13-26-18-7-6-16(14-17(18)20-19)27(24,25)22-11-9-21(10-12-22)15-4-2-1-3-5-15/h6-7,14-15H,1-5,8-13H2,(H,20,23)
InChIKeyMPVAGUAYYIKYFA-UHFFFAOYSA-N
MW409.58 g/mol
LogP2.76
Rot. Bonds3

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

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 20927704) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID20927704
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2N1
InChIInChI=1S/C19H27N3O3S2/c23-19-8-13-26-18-7-6-16(14-17(18)20-19)27(24,25)22-11-9-21(10-12-22)15-4-2-1-3-5-15/h6-7,14-15H,1-5,8-13H2,(H,20,23)
InChIKeyMPVAGUAYYIKYFA-UHFFFAOYSA-N
XLogP2.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
7-(3-methylpiperidin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927696
7-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 46335628
7-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927771
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108
5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
CID 46281865
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
6-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95765166
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
1-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 22550008
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 20927704) is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CCSc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc2N1.
What is the InChIKey of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is MPVAGUAYYIKYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c23-19-8-13-26-18-7-6-16(14-17(18)20-19)27(24,25)22-11-9-21(10-12-22)15-4-2-1-3-5-15/h6-7,14-15H,1-5,8-13H2,(H,20,23).
What are the key properties of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 409.58 g/mol, XLogP of 2.76, 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-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 20927704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).