N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide

C17H21N5O3S — CID 46403946

IUPACN-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
SMILESO=C(CCSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O3S/c23-16(18-12-6-7-14-15(10-12)25-11-24-14)8-9-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9,11H2,(H,18,23)
InChIKeyAEPQNQYNWHTKGJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.03
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide

N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 46403946) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
PubChem CID46403946
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
SMILESO=C(CCSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H21N5O3S/c23-16(18-12-6-7-14-15(10-12)25-11-24-14)8-9-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9,11H2,(H,18,23)
InChIKeyAEPQNQYNWHTKGJ-UHFFFAOYSA-N
XLogP3.03
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 9204376
N-(3-chlorophenyl)-3-(1-cyclopentyltetrazol-5-yl)sulfanylpropanamide
CID 52546923
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 9437476
N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46403936
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 1440839
3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 37044918
N-(1,3-benzodioxol-5-yl)-3-cyclohexylpropanamide
CID 2709597
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 51244846
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 46670710
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 47120957
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 24521916

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide (CID 46403946) is N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide is O=C(CCSc1nnnn1C1CCCCC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is AEPQNQYNWHTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-16(18-12-6-7-14-15(10-12)25-11-24-14)8-9-26-17-19-20-21-22(17)13-4-2-1-3-5-13/h6-7,10,13H,1-5,8-9,11H2,(H,18,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 375.45 g/mol, XLogP of 3.03, 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-yl)-3-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 46403946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).