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

C26H25N3O2S — CID 145482707

IUPACN-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(O)c1)c1ccccc1S2
InChIInChI=1S/C26H25N3O2S/c30-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)27-25)26(31)28-29-14-5-1-2-6-15-29/h3-4,7-13,16-17,30H,1-2,5-6,14-15H2,(H,28,31)
InChIKeyLTDXUDMYHVJBQX-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.55
Rot. Bonds3

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

N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145482707) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145482707
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(O)c1)c1ccccc1S2
InChIInChI=1S/C26H25N3O2S/c30-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)27-25)26(31)28-29-14-5-1-2-6-15-29/h3-4,7-13,16-17,30H,1-2,5-6,14-15H2,(H,28,31)
InChIKeyLTDXUDMYHVJBQX-UHFFFAOYSA-N
XLogP5.55
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145482707) is N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1cccc(O)c1)c1ccccc1S2.
What is the InChIKey of N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is LTDXUDMYHVJBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c30-20-9-7-8-18(16-20)25-21-10-3-4-11-23(21)32-24-13-12-19(17-22(24)27-25)26(31)28-29-14-5-1-2-6-15-29/h3-4,7-13,16-17,30H,1-2,5-6,14-15H2,(H,28,31).
What are the key properties of N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-6-(3-hydroxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145482707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).