N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

C22H17N3O4S — CID 46341106

IUPACN-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2Sc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O4S/c26-20(24-14-7-8-17-18(12-14)29-13-28-17)9-11-25-16-5-1-2-6-19(16)30-21-15(22(25)27)4-3-10-23-21/h1-8,10,12H,9,11,13H2,(H,24,26)
InChIKeyYGDVTGOAOJGAJI-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.95
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide

N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (PubChem CID 46341106) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
PubChem CID46341106
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccnc2Sc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H17N3O4S/c26-20(24-14-7-8-17-18(12-14)29-13-28-17)9-11-25-16-5-1-2-6-19(16)30-21-15(22(25)27)4-3-10-23-21/h1-8,10,12H,9,11,13H2,(H,24,26)
InChIKeyYGDVTGOAOJGAJI-UHFFFAOYSA-N
XLogP3.95
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948694
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341118
N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756047
N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
N-(1,3-benzodioxol-5-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 13210213
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide (CID 46341106) is N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is O=C(CCN1C(=O)c2cccnc2Sc2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
The InChIKey is YGDVTGOAOJGAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-20(24-14-7-8-17-18(12-14)29-13-28-17)9-11-25-16-5-1-2-6-19(16)30-21-15(22(25)27)4-3-10-23-21/h1-8,10,12H,9,11,13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide has a molecular weight of 419.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide is sourced from PubChem (CID 46341106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).