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

C18H17N5O4S — CID 654256

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(8-14)23-18(20-21-22-23)28-10-17(24)19-9-12-5-6-15-16(7-12)27-11-26-15/h2-8H,9-11H2,1H3,(H,19,24)
InChIKeyYKWUSRJDCUMXOT-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.81
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 654256) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID654256
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(8-14)23-18(20-21-22-23)28-10-17(24)19-9-12-5-6-15-16(7-12)27-11-26-15/h2-8H,9-11H2,1H3,(H,19,24)
InChIKeyYKWUSRJDCUMXOT-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 654256) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1cccc(-n2nnnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is YKWUSRJDCUMXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-25-14-4-2-3-13(8-14)23-18(20-21-22-23)28-10-17(24)19-9-12-5-6-15-16(7-12)27-11-26-15/h2-8H,9-11H2,1H3,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 399.43 g/mol, XLogP of 1.81, 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-ylmethyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 654256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).