N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C23H20ClN3OS — CID 58872203

IUPACN-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1ccccc1S2
InChIInChI=1S/C23H20ClN3OS/c1-2-3-12-25-23(28)15-8-11-21-19(13-15)27-22(18-10-9-16(24)14-26-18)17-6-4-5-7-20(17)29-21/h4-11,13-14H,2-3,12H2,1H3,(H,25,28)
InChIKeyBJPAADFERYFJAE-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.90
Rot. Bonds5

About N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 58872203) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID58872203
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC NameN-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1ccccc1S2
InChIInChI=1S/C23H20ClN3OS/c1-2-3-12-25-23(28)15-8-11-21-19(13-15)27-22(18-10-9-16(24)14-26-18)17-6-4-5-7-20(17)29-21/h4-11,13-14H,2-3,12H2,1H3,(H,25,28)
InChIKeyBJPAADFERYFJAE-UHFFFAOYSA-N
XLogP5.90
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.90
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

N-butyl-6-ethylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990526
N-butyl-9-chloro-6-(4-chloro-2-methylphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482633
N-[[6-(5-chloro-2-pyridinyl)-8-fluorobenzo[b][1,4]benzothiazepin-3-yl]-cyclopropylidenemethyl]butan-1-amine
CID 143817674
N-butyl-6-(4-chlorophenyl)-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642496
4-(5-chloro-2-pyridinyl)-1-methyl-N-(pyridin-2-ylmethyl)pyrrolo[2,3-b][1,5]benzothiazepine-7-carboxamide
CID 25013988
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
N-butyl-6-chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641355
6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872356
N-[3-[butyl(methyl)amino]propyl]-8-chloro-6-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 122174880
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
N-(2-fluoroethyl)-6-(6-methyl-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42641472
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 58872203) is N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cn1)c1ccccc1S2.
What is the InChIKey of N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BJPAADFERYFJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-2-3-12-25-23(28)15-8-11-21-19(13-15)27-22(18-10-9-16(24)14-26-18)17-6-4-5-7-20(17)29-21/h4-11,13-14H,2-3,12H2,1H3,(H,25,28).
What are the key properties of N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 421.95 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(5-chloro-2-pyridinyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 58872203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).