5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide

C21H25N5O3S — CID 45217369

IUPAC5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCc1nnc(SCC2CCCO2)n1C
InChIInChI=1S/C21H25N5O3S/c1-14-18(19(25-29-14)15-7-4-3-5-8-15)20(27)22-11-10-17-23-24-21(26(17)2)30-13-16-9-6-12-28-16/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,22,27)
InChIKeyBPQRXNQBYSUJGW-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.02
Rot. Bonds8

About 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide

5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 45217369) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID45217369
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NCCc1nnc(SCC2CCCO2)n1C
InChIInChI=1S/C21H25N5O3S/c1-14-18(19(25-29-14)15-7-4-3-5-8-15)20(27)22-11-10-17-23-24-21(26(17)2)30-13-16-9-6-12-28-16/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,22,27)
InChIKeyBPQRXNQBYSUJGW-UHFFFAOYSA-N
XLogP3.02
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75100610
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
(E)-3-(4-methoxyphenyl)-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]prop-2-enamide
CID 26320421
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 42365858
N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 26397062
(2S)-N-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]oxolane-2-carboxamide
CID 7451478
N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 42481558
5-methyl-N-[4-(4-methylpiperidin-1-yl)butyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 60516330
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide (CID 45217369) is 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NCCc1nnc(SCC2CCCO2)n1C.
What is the InChIKey of 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is BPQRXNQBYSUJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-18(19(25-29-14)15-7-4-3-5-8-15)20(27)22-11-10-17-23-24-21(26(17)2)30-13-16-9-6-12-28-16/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,22,27).
What are the key properties of 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide?
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 45217369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).