5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one

C25H22N2O4S — CID 20860997

IUPAC5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O)N1CCOCC1
InChIInChI=1S/C25H22N2O4S/c28-24(26-12-14-31-15-13-26)19-10-11-23-21(16-19)27(17-18-6-2-1-3-7-18)25(29)20-8-4-5-9-22(20)32(23)30/h1-11,16H,12-15,17H2
InChIKeyKFEYOJPCGHNNSG-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.49
Rot. Bonds3

About 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one

5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 20860997) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID20860997
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESO=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O)N1CCOCC1
InChIInChI=1S/C25H22N2O4S/c28-24(26-12-14-31-15-13-26)19-10-11-23-21(16-19)27(17-18-6-2-1-3-7-18)25(29)20-8-4-5-9-22(20)32(23)30/h1-11,16H,12-15,17H2
InChIKeyKFEYOJPCGHNNSG-UHFFFAOYSA-N
XLogP3.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078
(11R)-5-benzyl-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663084
(11S)-3-(4-benzylpiperazine-1-carbonyl)-5-[(3-chlorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98227755
(11R)-5-[(4-fluorophenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98212059
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
5-[(4-chlorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255325
(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-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255334
(11R)-5-[(4-chlorophenyl)methyl]-3-[4-(4-nitrophenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92906407
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861033
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 20860997) is 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2=O)N1CCOCC1.
What is the InChIKey of 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is KFEYOJPCGHNNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c28-24(26-12-14-31-15-13-26)19-10-11-23-21(16-19)27(17-18-6-2-1-3-7-18)25(29)20-8-4-5-9-22(20)32(23)30/h1-11,16H,12-15,17H2.
What are the key properties of 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one?
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 446.53 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 20860997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).