N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide

C21H25N3O3S — CID 20948699

IUPACN-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCCOCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-2-27-15-7-13-22-19(25)11-6-14-24-17-9-3-4-10-18(17)28-20-16(21(24)26)8-5-12-23-20/h3-5,8-10,12H,2,6-7,11,13-15H2,1H3,(H,22,25)
InChIKeyHVIRCELCQDHLIB-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.52
Rot. Bonds9

About N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide

N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (PubChem CID 20948699) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
PubChem CID20948699
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
SMILESCCOCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21
InChIInChI=1S/C21H25N3O3S/c1-2-27-15-7-13-22-19(25)11-6-14-24-17-9-3-4-10-18(17)28-20-16(21(24)26)8-5-12-23-20/h3-5,8-10,12H,2,6-7,11,13-15H2,1H3,(H,22,25)
InChIKeyHVIRCELCQDHLIB-UHFFFAOYSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018
6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 20948728
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide (CID 20948699) is N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is CCOCCCNC(=O)CCCN1C(=O)c2cccnc2Sc2ccccc21.
What is the InChIKey of N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
The InChIKey is HVIRCELCQDHLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-27-15-7-13-22-19(25)11-6-14-24-17-9-3-4-10-18(17)28-20-16(21(24)26)8-5-12-23-20/h3-5,8-10,12H,2,6-7,11,13-15H2,1H3,(H,22,25).
What are the key properties of N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide?
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide has a molecular weight of 399.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide is sourced from PubChem (CID 20948699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).