(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

C24H21ClN2O3S — CID 92662862

IUPAC(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C24H21ClN2O3S/c1-2-13-26-23(28)17-9-12-22-20(14-17)27(15-16-7-10-18(25)11-8-16)24(29)19-5-3-4-6-21(19)31(22)30/h3-12,14H,2,13,15H2,1H3,(H,26,28)/t31-/m0/s1
InChIKeyZGAMYBPZOYHYTG-HKBQPEDESA-N
MW452.96 g/mol
LogP4.81
Rot. Bonds5

About (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92662862) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID92662862
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O
InChIInChI=1S/C24H21ClN2O3S/c1-2-13-26-23(28)17-9-12-22-20(14-17)27(15-16-7-10-18(25)11-8-16)24(29)19-5-3-4-6-21(19)31(22)30/h3-12,14H,2,13,15H2,1H3,(H,26,28)/t31-/m0/s1
InChIKeyZGAMYBPZOYHYTG-HKBQPEDESA-N
XLogP4.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860865
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
(11R)-5-benzyl-N-(3-methylbutyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663108
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851
5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660

Frequently Asked Questions

What is the IUPAC name of (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92662862) is (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S@@]2=O.
What is the InChIKey of (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZGAMYBPZOYHYTG-HKBQPEDESA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c1-2-13-26-23(28)17-9-12-22-20(14-17)27(15-16-7-10-18(25)11-8-16)24(29)19-5-3-4-6-21(19)31(22)30/h3-12,14H,2,13,15H2,1H3,(H,26,28)/t31-/m0/s1.
What are the key properties of (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92662862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).