(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide

C20H21N5O2S — CID 8722716

IUPAC(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C20H21N5O2S/c1-13(19(26)22-16-5-3-4-6-17(16)27-2)28-20-24-23-18(25(20)15-7-8-15)14-9-11-21-12-10-14/h3-6,9-13,15H,7-8H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyASMOESXUAMQRIH-ZDUSSCGKSA-N
MW395.49 g/mol
LogP3.80
Rot. Bonds7

About (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide

(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (PubChem CID 8722716) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
PubChem CID8722716
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1
InChIInChI=1S/C20H21N5O2S/c1-13(19(26)22-16-5-3-4-6-17(16)27-2)28-20-24-23-18(25(20)15-7-8-15)14-9-11-21-12-10-14/h3-6,9-13,15H,7-8H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyASMOESXUAMQRIH-ZDUSSCGKSA-N
XLogP3.80
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9026635
methyl N-[(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]carbamate
CID 8959576
(2R)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 9362773
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722609
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 8722608
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849
(2S)-N-carbamoyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8722724
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8959585
N-benzyl-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24558421
(2S)-2-[[4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 40956715
(2S)-N-(2-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2625656
(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7625528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide (CID 8722716) is (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1C1CC1.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is ASMOESXUAMQRIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13(19(26)22-16-5-3-4-6-17(16)27-2)28-20-24-23-18(25(20)15-7-8-15)14-9-11-21-12-10-14/h3-6,9-13,15H,7-8H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide?
(2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 395.49 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 8722716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).