N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

C16H14N6O5S — CID 42106138

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N6O5S/c23-14(8-28-16-19-20-21-22(16)7-11-2-1-5-25-11)18-15(24)17-10-3-4-12-13(6-10)27-9-26-12/h1-6H,7-9H2,(H2,17,18,23,24)
InChIKeyMRZWNODOAGOTAI-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.48
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 42106138) has the molecular formula C16H14N6O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID42106138
Molecular FormulaC16H14N6O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14N6O5S/c23-14(8-28-16-19-20-21-22(16)7-11-2-1-5-25-11)18-15(24)17-10-3-4-12-13(6-10)27-9-26-12/h1-6H,7-9H2,(H2,17,18,23,24)
InChIKeyMRZWNODOAGOTAI-UHFFFAOYSA-N
XLogP1.48
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)acetamide
CID 27136190
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26374538
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42886414
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 24601610
N-cyclopropyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 47138151
2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 55498202
N-cycloheptyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 42140432
N-(2-chlorophenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140636
N-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)acetamide
CID 110690742
N-(2,5-dimethylphenyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140664
N-benzyl-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140656
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27270438

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (CID 42106138) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is MRZWNODOAGOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O5S/c23-14(8-28-16-19-20-21-22(16)7-11-2-1-5-25-11)18-15(24)17-10-3-4-12-13(6-10)27-9-26-12/h1-6H,7-9H2,(H2,17,18,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 402.39 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 42106138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).