N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C17H15N5O3S — CID 585471

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N5O3S/c23-16(18-9-12-6-7-14-15(8-12)25-11-24-14)10-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-8H,9-11H2,(H,18,23)
InChIKeyCGNUNLAMQMDABD-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.80
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 585471) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID585471
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N5O3S/c23-16(18-9-12-6-7-14-15(8-12)25-11-24-14)10-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-8H,9-11H2,(H,18,23)
InChIKeyCGNUNLAMQMDABD-UHFFFAOYSA-N
XLogP1.80
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]acetamide
CID 55600931
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 18554464
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17136987
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 4779906
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2637438

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 585471) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is CGNUNLAMQMDABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-16(18-9-12-6-7-14-15(8-12)25-11-24-14)10-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h1-8H,9-11H2,(H,18,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 369.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 585471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).