N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C18H17N5O4S — CID 46403936

IUPACN-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1SCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-9-8-17(24)19-12-6-7-15-16(10-12)27-11-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24)
InChIKeyMFHBNJNVPWEHFC-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.52
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 46403936) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID46403936
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccccc1-n1nnnc1SCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-9-8-17(24)19-12-6-7-15-16(10-12)27-11-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24)
InChIKeyMFHBNJNVPWEHFC-UHFFFAOYSA-N
XLogP2.52
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 46403946
N-(3-fluoro-4-methylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5141094
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
N-(4-ethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3671100
4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 33093690
3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 16649469
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2439020
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 46403936) is N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccccc1-n1nnnc1SCCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is MFHBNJNVPWEHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-9-8-17(24)19-12-6-7-15-16(10-12)27-11-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 399.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 46403936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).