(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

C16H17N5OS2 — CID 7394235

IUPAC(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1
InChIInChI=1S/C16H17N5OS2/c1-10-4-6-12(7-5-10)13-19-20-16(21(13)3)24-11(2)14(22)18-15-17-8-9-23-15/h4-9,11H,1-3H3,(H,17,18,22)/t11-/m0/s1
InChIKeyTYQCZESPFVPBEL-NSHDSACASA-N
MW359.48 g/mol
LogP3.37
Rot. Bonds5

About (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide

(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 7394235) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID7394235
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1
InChIInChI=1S/C16H17N5OS2/c1-10-4-6-12(7-5-10)13-19-20-16(21(13)3)24-11(2)14(22)18-15-17-8-9-23-15/h4-9,11H,1-3H3,(H,17,18,22)/t11-/m0/s1
InChIKeyTYQCZESPFVPBEL-NSHDSACASA-N
XLogP3.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 7268679
(2R)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7447421
(2R)-2-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 2232967
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 6500541
(2S)-2-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 95730974
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
4-methyl-N-[4-[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 11841969
(2R)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 94188894
(2S)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7814074
N-(4-acetylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3167976
(2R)-2-[[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 40990164
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864384

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide (CID 7394235) is (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1.
What is the InChIKey of (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is TYQCZESPFVPBEL-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-10-4-6-12(7-5-10)13-19-20-16(21(13)3)24-11(2)14(22)18-15-17-8-9-23-15/h4-9,11H,1-3H3,(H,17,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide?
(2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 359.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 7394235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).