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

C27H27ClN2O3S — CID 20860865

IUPAC5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H27ClN2O3S/c1-3-15-29(16-4-2)26(31)20-11-14-25-23(17-20)30(18-19-9-12-21(28)13-10-19)27(32)22-7-5-6-8-24(22)34(25)33/h5-14,17H,3-4,15-16,18H2,1-2H3
InChIKeyPYVKWXQMFNVTPD-UHFFFAOYSA-N
MW495.04 g/mol
LogP5.93
Rot. Bonds7

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

5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860865) has the molecular formula C27H27ClN2O3S and a molecular weight of 495.04 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860865
Molecular FormulaC27H27ClN2O3S
Molecular Weight495.04 g/mol
Exact Mass494.14
IUPAC Name5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C27H27ClN2O3S/c1-3-15-29(16-4-2)26(31)20-11-14-25-23(17-20)30(18-19-9-12-21(28)13-10-19)27(32)22-7-5-6-8-24(22)34(25)33/h5-14,17H,3-4,15-16,18H2,1-2H3
InChIKeyPYVKWXQMFNVTPD-UHFFFAOYSA-N
XLogP5.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.04
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662862
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
5-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860890
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
(11R)-5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 94486686
5-[(3-chlorophenyl)methyl]-N-[3-(dipropylamino)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3496660
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
N-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 90297855
(11S)-5-[(4-chlorophenyl)methyl]-N-cycloheptyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662851

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860865) is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCN(CCC)C(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is PYVKWXQMFNVTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3S/c1-3-15-29(16-4-2)26(31)20-11-14-25-23(17-20)30(18-19-9-12-21(28)13-10-19)27(32)22-7-5-6-8-24(22)34(25)33/h5-14,17H,3-4,15-16,18H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 495.04 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N,N-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).