(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C30H34ClN3O3S — CID 94486686

IUPAC(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C30H34ClN3O3S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)38(28)37/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)/t38-/m1/s1
InChIKeyWYQUSSDOWUPEFO-KXQOOQHDSA-N
MW552.14 g/mol
LogP5.91
Rot. Bonds11

About (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 94486686) has the molecular formula C30H34ClN3O3S and a molecular weight of 552.14 g/mol. Its IUPAC name is (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID94486686
Molecular FormulaC30H34ClN3O3S
Molecular Weight552.14 g/mol
Exact Mass551.20
IUPAC Name(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
InChIInChI=1S/C30H34ClN3O3S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)38(28)37/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)/t38-/m1/s1
InChIKeyWYQUSSDOWUPEFO-KXQOOQHDSA-N
XLogP5.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.14
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660
(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486680
5-[(3-chlorophenyl)methyl]-N-(3-ethoxypropyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496922
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
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3512872
(11R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98227832
(11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486675
(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697247
5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46374018

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 94486686) is (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCN(CCC)CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.
What is the InChIKey of (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WYQUSSDOWUPEFO-KXQOOQHDSA-N. The full InChI is InChI=1S/C30H34ClN3O3S/c1-3-16-33(17-4-2)18-8-15-32-29(35)23-13-14-28-26(20-23)34(21-22-9-7-10-24(31)19-22)30(36)25-11-5-6-12-27(25)38(28)37/h5-7,9-14,19-20H,3-4,8,15-18,21H2,1-2H3,(H,32,35)/t38-/m1/s1.
What are the key properties of (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 552.14 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 94486686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).