(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

C25H24N4O3S — CID 92663146

IUPAC(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21
InChIInChI=1S/C25H24N4O3S/c1-2-29-20-17-18(10-11-22(20)33(32)21-8-4-3-7-19(21)25(29)31)24(30)28-15-13-27(14-16-28)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3/t33-/m0/s1
InChIKeyRPJXYOXKPAJXMD-XIFFEERXSA-N
MW460.56 g/mol
LogP3.19
Rot. Bonds3

About (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one

(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (PubChem CID 92663146) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
PubChem CID92663146
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
SMILESCCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21
InChIInChI=1S/C25H24N4O3S/c1-2-29-20-17-18(10-11-22(20)33(32)21-8-4-3-7-19(21)25(29)31)24(30)28-15-13-27(14-16-28)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3/t33-/m0/s1
InChIKeyRPJXYOXKPAJXMD-XIFFEERXSA-N
XLogP3.19
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(2-fluorophenyl)methyl]-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 20860904
3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861034
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
(11R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663139
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
(11S)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-5-[(4-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98211981
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
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)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332

Frequently Asked Questions

What is the IUPAC name of (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one (CID 92663146) is (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21.
What is the InChIKey of (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is RPJXYOXKPAJXMD-XIFFEERXSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-2-29-20-17-18(10-11-22(20)33(32)21-8-4-3-7-19(21)25(29)31)24(30)28-15-13-27(14-16-28)23-9-5-6-12-26-23/h3-12,17H,2,13-16H2,1H3/t33-/m0/s1.
What are the key properties of (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one?
(11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 460.56 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-ethyl-11-oxo-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 92663146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).