6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C20H13FN2OS — CID 145482894

IUPAC6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C20H13FN2OS/c21-14-8-5-12(6-9-14)19-15-3-1-2-4-17(15)25-18-10-7-13(20(22)24)11-16(18)23-19/h1-11H,(H2,22,24)
InChIKeyCOSZEWPBXUBNMK-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.56
Rot. Bonds2

About 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482894) has the molecular formula C20H13FN2OS and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482894
Molecular FormulaC20H13FN2OS
Molecular Weight348.40 g/mol
Exact Mass348.07
IUPAC Name6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C20H13FN2OS/c21-14-8-5-12(6-9-14)19-15-3-1-2-4-17(15)25-18-10-7-13(20(22)24)11-16(18)23-19/h1-11H,(H2,22,24)
InChIKeyCOSZEWPBXUBNMK-UHFFFAOYSA-N
XLogP4.56
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
CID 143446684
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
6-chlorobenzo[b][1,4]benzothiazepine-9-carboxamide
CID 86711153
N-(azepan-1-yl)-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872140
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482587
6-(4-bromophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 58872247
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
6-(2-fluorophenyl)-N-methoxy-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872322

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482894) is 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is NC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is COSZEWPBXUBNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2OS/c21-14-8-5-12(6-9-14)19-15-3-1-2-4-17(15)25-18-10-7-13(20(22)24)11-16(18)23-19/h1-11H,(H2,22,24).
What are the key properties of 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).