(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H26N4O3S — CID 42411054

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N4O3S/c1-13(19(25)21-11-15-6-8-16-17(10-15)27-12-26-16)28-20-22-18(23-24-20)9-7-14-4-2-3-5-14/h6,8,10,13-14H,2-5,7,9,11-12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyLELJFVXMNLILBS-CYBMUJFWSA-N
MW402.52 g/mol
LogP3.45
Rot. Bonds8

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 42411054) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID42411054
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H26N4O3S/c1-13(19(25)21-11-15-6-8-16-17(10-15)27-12-26-16)28-20-22-18(23-24-20)9-7-14-4-2-3-5-14/h6,8,10,13-14H,2-5,7,9,11-12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1
InChIKeyLELJFVXMNLILBS-CYBMUJFWSA-N
XLogP3.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7770456
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492482
(2R)-N-(4-cyanophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40799122
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dimethylphenyl)sulfanylpropanamide
CID 2639880
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16516680
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 27047581
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanamide
CID 7467349
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40880961
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 24600607

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 42411054) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(CCC2CCCC2)n1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LELJFVXMNLILBS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-13(19(25)21-11-15-6-8-16-17(10-15)27-12-26-16)28-20-22-18(23-24-20)9-7-14-4-2-3-5-14/h6,8,10,13-14H,2-5,7,9,11-12H2,1H3,(H,21,25)(H,22,23,24)/t13-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 402.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42411054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).