6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H20ClN3OS — CID 58872135

IUPAC6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C27H20ClN3OS/c28-22-9-3-1-7-20(22)26-21-8-2-4-10-24(21)33-25-12-11-19(16-23(25)31-26)27(32)30-15-13-18-6-5-14-29-17-18/h1-12,14,16-17H,13,15H2,(H,30,32)
InChIKeyXSIHFAFRMPQQNB-UHFFFAOYSA-N
MW470.00 g/mol
LogP6.34
Rot. Bonds5

About 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872135) has the molecular formula C27H20ClN3OS and a molecular weight of 470.00 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872135
Molecular FormulaC27H20ClN3OS
Molecular Weight470.00 g/mol
Exact Mass469.10
IUPAC Name6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIInChI=1S/C27H20ClN3OS/c28-22-9-3-1-7-20(22)26-21-8-2-4-10-24(21)33-25-12-11-19(16-23(25)31-26)27(32)30-15-13-18-6-5-14-29-17-18/h1-12,14,16-17H,13,15H2,(H,30,32)
InChIKeyXSIHFAFRMPQQNB-UHFFFAOYSA-N
XLogP6.34
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.00
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872356
N-[(2-chlorophenyl)methyl]-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872145
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-butyl-6-(2-chlorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872283
3-(aminomethyl)-N-(2-pyridin-3-ylethyl)benzamide
CID 60895534
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872203
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
N-(2-anilinoethyl)-6-chlorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997547
4-amino-N-(2-pyridin-3-ylethyl)benzamide
CID 60895367
2-(aminomethyl)-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 112530316
N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872173

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872135) is 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1cccnc1)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2.
What is the InChIKey of 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XSIHFAFRMPQQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3OS/c28-22-9-3-1-7-20(22)26-21-8-2-4-10-24(21)33-25-12-11-19(16-23(25)31-26)27(32)30-15-13-18-6-5-14-29-17-18/h1-12,14,16-17H,13,15H2,(H,30,32).
What are the key properties of 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 470.00 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).