N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide

C25H23FN4OS — CID 25012184

IUPACN-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1cccc(F)c1)=N2
InChIInChI=1S/C25H23FN4OS/c26-18-9-7-8-17(14-18)24-19-10-3-4-11-22(19)32-23-16-27-21(15-20(23)28-24)25(31)29-30-12-5-1-2-6-13-30/h3-4,7-11,14-16H,1-2,5-6,12-13H2,(H,29,31)
InChIKeyLGHQUTFAFDACPR-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.38
Rot. Bonds3

About N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide

N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide (PubChem CID 25012184) has the molecular formula C25H23FN4OS and a molecular weight of 446.55 g/mol. Its IUPAC name is N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
PubChem CID25012184
Molecular FormulaC25H23FN4OS
Molecular Weight446.55 g/mol
Exact Mass446.16
IUPAC NameN-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1cccc(F)c1)=N2
InChIInChI=1S/C25H23FN4OS/c26-18-9-7-8-17(14-18)24-19-10-3-4-11-22(19)32-23-16-27-21(15-20(23)28-24)25(31)29-30-12-5-1-2-6-13-30/h3-4,7-11,14-16H,1-2,5-6,12-13H2,(H,29,31)
InChIKeyLGHQUTFAFDACPR-UHFFFAOYSA-N
XLogP5.38
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872140
6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
N-(azepan-1-yl)-6-(5-chloro-2-pyridinyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide
CID 25011850
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482707
6-(3-bromophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871970
6-phenyl-N-piperidin-1-ylpyrimido[5,4-b][1,4]benzothiazepine-3-carboxamide
CID 25012349
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
N-(azepan-1-yl)-9-(4-fluorophenyl)-2-thia-10-azatetracyclo[9.5.0.03,8.014,16]hexadeca-1(11),3,5,7,9,12-hexaene-13-carboxamide;molecular hydrogen
CID 143817661
N-(azepan-1-yl)-4-(3-methylphenyl)-3H-imidazo[4,5-b][1,5]benzothiazepine-7-carboxamide;molecular hydrogen
CID 143659239
N-(azepan-1-yl)-6-piperidin-1-ylpyrido[2,3-b][1,4]benzothiazepine-3-carboxamide
CID 25012189
2,3-diamino-N-(azepan-1-yl)-4-pyridin-3-yl-1,5-benzothiazepine-7-carboxamide
CID 143659268
6-(2-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-cyclohexyl-6-(2-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(3-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159693766

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide (CID 25012184) is N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCCC1)c1cc2c(cn1)Sc1ccccc1C(c1cccc(F)c1)=N2.
What is the InChIKey of N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LGHQUTFAFDACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS/c26-18-9-7-8-17(14-18)24-19-10-3-4-11-22(19)32-23-16-27-21(15-20(23)28-24)25(31)29-30-12-5-1-2-6-13-30/h3-4,7-11,14-16H,1-2,5-6,12-13H2,(H,29,31).
What are the key properties of N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide?
N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-6-(3-fluorophenyl)pyrido[3,4-b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 25012184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).