N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H27ClN2O2S — CID 5098361

IUPACN-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C27H27ClN2O2S/c1-3-5-16-29(4-2)26(31)19-14-15-25-23(17-19)30(18-20-10-6-8-12-22(20)28)27(32)21-11-7-9-13-24(21)33-25/h6-15,17H,3-5,16,18H2,1-2H3
InChIKeyFBXWZGKXDUZKLM-UHFFFAOYSA-N
MW479.05 g/mol
LogP6.91
Rot. Bonds7

About N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 5098361) has the molecular formula C27H27ClN2O2S and a molecular weight of 479.05 g/mol. Its IUPAC name is N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID5098361
Molecular FormulaC27H27ClN2O2S
Molecular Weight479.05 g/mol
Exact Mass478.15
IUPAC NameN-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2
InChIInChI=1S/C27H27ClN2O2S/c1-3-5-16-29(4-2)26(31)19-14-15-25-23(17-19)30(18-20-10-6-8-12-22(20)28)27(32)21-11-7-9-13-24(21)33-25/h6-15,17H,3-5,16,18H2,1-2H3
InChIKeyFBXWZGKXDUZKLM-UHFFFAOYSA-N
XLogP6.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-(piperidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 5204553
5-[(2-chlorophenyl)methyl]-6-oxo-N-(3-propan-2-yloxypropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 5204289
ethyl 5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 50799514
5-[(2-chlorophenyl)methyl]-3-(2,3-dihydroindole-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 4123799
N-benzyl-5-[(2-fluorophenyl)methyl]-N-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5043830
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4661803
N-[(4-chlorophenyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4672367
methyl 5-[(2,5-dimethylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4590448
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
5-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990772

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 5098361) is N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCCCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccccc1Cl)C(=O)c1ccccc1S2.
What is the InChIKey of N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FBXWZGKXDUZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2S/c1-3-5-16-29(4-2)26(31)19-14-15-25-23(17-19)30(18-20-10-6-8-12-22(20)28)27(32)21-11-7-9-13-24(21)33-25/h6-15,17H,3-5,16,18H2,1-2H3.
What are the key properties of N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 479.05 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(2-chlorophenyl)methyl]-N-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 5098361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).