(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H13N5O2S2 — CID 40683418

IUPAC(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)no1
InChIInChI=1S/C13H13N5O2S2/c1-7-6-10(18-20-7)14-12(19)8(2)22-13-15-11(16-17-13)9-4-3-5-21-9/h3-6,8H,1-2H3,(H,14,18,19)(H,15,16,17)/t8-/m0/s1
InChIKeyXINOMDCRJXQNJC-QMMMGPOBSA-N
MW335.41 g/mol
LogP2.95
Rot. Bonds5

About (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 40683418) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID40683418
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC Name(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1cc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)no1
InChIInChI=1S/C13H13N5O2S2/c1-7-6-10(18-20-7)14-12(19)8(2)22-13-15-11(16-17-13)9-4-3-5-21-9/h3-6,8H,1-2H3,(H,14,18,19)(H,15,16,17)/t8-/m0/s1
InChIKeyXINOMDCRJXQNJC-QMMMGPOBSA-N
XLogP2.95
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18145444
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8554589
(2S)-N-(3-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456909
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 48837756
N-(5-chloro-2-methylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234782
N-(2-methylsulfanylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51140075
(2R)-N-(4-acetylphenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9361109
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857155
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 100515605
4-[[(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7857191
(2R)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7456934

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 40683418) is (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1cc(NC(=O)[C@H](C)Sc2n[nH]c(-c3cccs3)n2)no1.
What is the InChIKey of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is XINOMDCRJXQNJC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-7-6-10(18-20-7)14-12(19)8(2)22-13-15-11(16-17-13)9-4-3-5-21-9/h3-6,8H,1-2H3,(H,14,18,19)(H,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 335.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 40683418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).