N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide

C13H13N5O4 — CID 5298123

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCn1cnnn1)OCO2
InChIInChI=1S/C13H13N5O4/c1-8(19)9-4-11-12(22-7-21-11)5-10(9)15-13(20)2-3-18-6-14-16-17-18/h4-6H,2-3,7H2,1H3,(H,15,20)
InChIKeyITRJYZFFZAEMLX-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.63
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide (PubChem CID 5298123) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
PubChem CID5298123
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCn1cnnn1)OCO2
InChIInChI=1S/C13H13N5O4/c1-8(19)9-4-11-12(22-7-21-11)5-10(9)15-13(20)2-3-18-6-14-16-17-18/h4-6H,2-3,7H2,1H3,(H,15,20)
InChIKeyITRJYZFFZAEMLX-UHFFFAOYSA-N
XLogP0.63
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[6-({2-[1-(4-methylphenyl)-1H-tetraazol-5-yl]vinyl}amino)-1,3-benzodioxol-5-yl]ethanone
CID 7285288
N-(6-cyano-1,3-benzodioxol-5-yl)-3-(1H-tetrazol-1-yl)propanamide
CID 5300135
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9116347
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4,5-dimethoxy-2-tetrazol-1-yl-benzamide
CID 653097
4,5-dimethoxy-N-(4-methylphenyl)-2-(1H-tetrazol-1-yl)benzamide
CID 863010
6,7-methylenedioxy-3-(1H-tetrazol-5-yl)-4(3H)-quinazolinone
CID 13267906
4,5-Dimethoxy-2-tetrazol-1-yl-N-(2,4,6-trimethyl-phenyl)-benzamide
CID 647702
N-(3,5-dimethylphenyl)-4,5-dimethoxy-2-(tetrazol-1-yl)benzamide
CID 1169534
(7S)-7-(1,3-benzodioxol-5-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1306745
7-(1,3-benzodioxol-5-yl)-5-methyl-N-phenyl-4,7-dihydrotetraazolo[1,5-a]pyrimidine-6-carboxamide
CID 3652959
N-[3-methoxy-4-(1H-tetrazol-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 71706338
N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 16425386

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide (CID 5298123) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide is CC(=O)c1cc2c(cc1NC(=O)CCn1cnnn1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
The InChIKey is ITRJYZFFZAEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-8(19)9-4-11-12(22-7-21-11)5-10(9)15-13(20)2-3-18-6-14-16-17-18/h4-6H,2-3,7H2,1H3,(H,15,20).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide has a molecular weight of 303.28 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide is sourced from PubChem (CID 5298123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).