N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide

C22H17N3O2S — CID 23659032

IUPACN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2)c1ccncc1
InChIInChI=1S/C22H17N3O2S/c26-21(14-9-11-23-12-10-14)24-15-5-8-20-18(13-15)25(16-6-7-16)22(27)17-3-1-2-4-19(17)28-20/h1-5,8-13,16H,6-7H2,(H,24,26)
InChIKeyGYFCZTOYUOTHLD-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.61
Rot. Bonds3

About N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide

N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide (PubChem CID 23659032) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide
PubChem CID23659032
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC NameN-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2)c1ccncc1
InChIInChI=1S/C22H17N3O2S/c26-21(14-9-11-23-12-10-14)24-15-5-8-20-18(13-15)25(16-6-7-16)22(27)17-3-1-2-4-19(17)28-20/h1-5,8-13,16H,6-7H2,(H,24,26)
InChIKeyGYFCZTOYUOTHLD-UHFFFAOYSA-N
XLogP4.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide (CID 23659032) is N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2)c1ccncc1.
What is the InChIKey of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide?
The InChIKey is GYFCZTOYUOTHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c26-21(14-9-11-23-12-10-14)24-15-5-8-20-18(13-15)25(16-6-7-16)22(27)17-3-1-2-4-19(17)28-20/h1-5,8-13,16H,6-7H2,(H,24,26).
What are the key properties of N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide?
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 23659032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).