N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H22F2N2O2S — CID 145482587

IUPACN-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(O)cc1)c1ccccc1S2
InChIInChI=1S/C26H22F2N2O2S/c27-26(28)13-11-18(12-14-26)29-25(32)17-7-10-23-21(15-17)30-24(16-5-8-19(31)9-6-16)20-3-1-2-4-22(20)33-23/h1-10,15,18,31H,11-14H2,(H,29,32)
InChIKeyJDBRWLQFYKVBFN-UHFFFAOYSA-N
MW464.54 g/mol
LogP6.33
Rot. Bonds3

About N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482587) has the molecular formula C26H22F2N2O2S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482587
Molecular FormulaC26H22F2N2O2S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(O)cc1)c1ccccc1S2
InChIInChI=1S/C26H22F2N2O2S/c27-26(28)13-11-18(12-14-26)29-25(32)17-7-10-23-21(15-17)30-24(16-5-8-19(31)9-6-16)20-3-1-2-4-22(20)33-23/h1-10,15,18,31H,11-14H2,(H,29,32)
InChIKeyJDBRWLQFYKVBFN-UHFFFAOYSA-N
XLogP6.33
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-chlorothiophen-2-yl)-N-(4,4-difluorocyclohexyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642040
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482621
6-(4-methylphenyl)-N-propan-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817633
N-[(2,4-dihydroxyphenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482698
6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894
6-(3,4-dichlorophenyl)-N-(3-methylbutyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871975
6-(3,4-dichlorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482576
6-(4-chloro-3-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640906
6-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42640907
6-(3-fluorophenyl)-N-pyrrolidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872430
6-(4-bromophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872329
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-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482587) is N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1ccc2c(c1)N=C(c1ccc(O)cc1)c1ccccc1S2.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is JDBRWLQFYKVBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2S/c27-26(28)13-11-18(12-14-26)29-25(32)17-7-10-23-21(15-17)30-24(16-5-8-19(31)9-6-16)20-3-1-2-4-22(20)33-23/h1-10,15,18,31H,11-14H2,(H,29,32).
What are the key properties of N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-6-(4-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).