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

C14H17N5O3S — CID 655678

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide
SMILESCCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N5O3S/c1-2-3-6-19-14(16-17-18-19)23-8-13(20)15-10-4-5-11-12(7-10)22-9-21-11/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,20)
InChIKeyRLQBEUGCQYIXBG-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.93
Rot. Bonds7

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

N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide (PubChem CID 655678) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide
PubChem CID655678
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide
SMILESCCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N5O3S/c1-2-3-6-19-14(16-17-18-19)23-8-13(20)15-10-4-5-11-12(7-10)22-9-21-11/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,20)
InChIKeyRLQBEUGCQYIXBG-UHFFFAOYSA-N
XLogP1.93
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide (CID 655678) is N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide is CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RLQBEUGCQYIXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-2-3-6-19-14(16-17-18-19)23-8-13(20)15-10-4-5-11-12(7-10)22-9-21-11/h4-5,7H,2-3,6,8-9H2,1H3,(H,15,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 335.39 g/mol, XLogP of 1.93, 7 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-yl)-2-(1-butyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 655678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).