(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C16H17N5OS2 — CID 7784924

IUPAC(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ncn[nH]3)n2)cc1
InChIInChI=1S/C16H17N5OS2/c1-3-11-4-6-12(7-5-11)13-8-23-16(19-13)20-14(22)10(2)24-15-17-9-18-21-15/h4-10H,3H2,1-2H3,(H,17,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyCRNFKPYVLHRFSJ-SNVBAGLBSA-N
MW359.48 g/mol
LogP3.61
Rot. Bonds6

About (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 7784924) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID7784924
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ncn[nH]3)n2)cc1
InChIInChI=1S/C16H17N5OS2/c1-3-11-4-6-12(7-5-11)13-8-23-16(19-13)20-14(22)10(2)24-15-17-9-18-21-15/h4-10H,3H2,1-2H3,(H,17,18,21)(H,19,20,22)/t10-/m1/s1
InChIKeyCRNFKPYVLHRFSJ-SNVBAGLBSA-N
XLogP3.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 7784924) is (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3ncn[nH]3)n2)cc1.
What is the InChIKey of (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is CRNFKPYVLHRFSJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-3-11-4-6-12(7-5-11)13-8-23-16(19-13)20-14(22)10(2)24-15-17-9-18-21-15/h4-10H,3H2,1-2H3,(H,17,18,21)(H,19,20,22)/t10-/m1/s1.
What are the key properties of (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 359.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 7784924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).