(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C32H28ClN3O3S — CID 98227755

IUPAC(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H28ClN3O3S/c33-26-10-6-9-24(19-26)22-36-28-20-25(13-14-30(28)40(39)29-12-5-4-11-27(29)32(36)38)31(37)35-17-15-34(16-18-35)21-23-7-2-1-3-8-23/h1-14,19-20H,15-18,21-22H2/t40-/m0/s1
InChIKeyTYLCKYJSBWYKHA-FAIXQHPJSA-N
MW570.11 g/mol
LogP5.63
Rot. Bonds5

About (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 98227755) has the molecular formula C32H28ClN3O3S and a molecular weight of 570.11 g/mol. Its IUPAC name is (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID98227755
Molecular FormulaC32H28ClN3O3S
Molecular Weight570.11 g/mol
Exact Mass569.15
IUPAC Name(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C32H28ClN3O3S/c33-26-10-6-9-24(19-26)22-36-28-20-25(13-14-30(28)40(39)29-12-5-4-11-27(29)32(36)38)31(37)35-17-15-34(16-18-35)21-23-7-2-1-3-8-23/h1-14,19-20H,15-18,21-22H2/t40-/m0/s1
InChIKeyTYLCKYJSBWYKHA-FAIXQHPJSA-N
XLogP5.63
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.11
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98227832
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20860997
(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663084
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486661

Frequently Asked Questions

What is the IUPAC name of (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 98227755) is (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is TYLCKYJSBWYKHA-FAIXQHPJSA-N. The full InChI is InChI=1S/C32H28ClN3O3S/c33-26-10-6-9-24(19-26)22-36-28-20-25(13-14-30(28)40(39)29-12-5-4-11-27(29)32(36)38)31(37)35-17-15-34(16-18-35)21-23-7-2-1-3-8-23/h1-14,19-20H,15-18,21-22H2/t40-/m0/s1.
What are the key properties of (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 570.11 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 98227755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).