N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C24H28N4O2S — CID 53173546

IUPACN-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1
InChIInChI=1S/C24H28N4O2S/c29-22(25-12-15-27-13-3-1-2-4-14-27)17-7-10-20-21(16-17)31-23-19(6-5-11-26-23)24(30)28(20)18-8-9-18/h5-7,10-11,16,18H,1-4,8-9,12-15H2,(H,25,29)
InChIKeyGSOYVCOPWOVDBY-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.96
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173546) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173546
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESO=C(NCCN1CCCCCC1)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1
InChIInChI=1S/C24H28N4O2S/c29-22(25-12-15-27-13-3-1-2-4-14-27)17-7-10-20-21(16-17)31-23-19(6-5-11-26-23)24(30)28(20)18-8-9-18/h5-7,10-11,16,18H,1-4,8-9,12-15H2,(H,25,29)
InChIKeyGSOYVCOPWOVDBY-UHFFFAOYSA-N
XLogP3.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173539
5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173504
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173381
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
6-oxo-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885129
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173546) is N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is O=C(NCCN1CCCCCC1)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is GSOYVCOPWOVDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c29-22(25-12-15-27-13-3-1-2-4-14-27)17-7-10-20-21(16-17)31-23-19(6-5-11-26-23)24(30)28(20)18-8-9-18/h5-7,10-11,16,18H,1-4,8-9,12-15H2,(H,25,29).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).