2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide

C26H29N5O2S — CID 1198498

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N(C(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1)C(C)C
InChIInChI=1S/C26H29N5O2S/c1-18(2)30(19(3)4)25(32)22-16-33-24(27-22)17-34-26-29-28-23(15-20-11-7-5-8-12-20)31(26)21-13-9-6-10-14-21/h5-14,16,18-19H,15,17H2,1-4H3
InChIKeyQQVBTWFNUDHOAP-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.40
Rot. Bonds9

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide (PubChem CID 1198498) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
PubChem CID1198498
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
SMILESCC(C)N(C(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1)C(C)C
InChIInChI=1S/C26H29N5O2S/c1-18(2)30(19(3)4)25(32)22-16-33-24(27-22)17-34-26-29-28-23(15-20-11-7-5-8-12-20)31(26)21-13-9-6-10-14-21/h5-14,16,18-19H,15,17H2,1-4H3
InChIKeyQQVBTWFNUDHOAP-UHFFFAOYSA-N
XLogP5.40
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1198527
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 1199803
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42768674
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1198523
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4611629
5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 18166667
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 3932789
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole-4-carboxylic acid
CID 1198537
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide (CID 1198498) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide is CC(C)N(C(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1)C(C)C.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is QQVBTWFNUDHOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-18(2)30(19(3)4)25(32)22-16-33-24(27-22)17-34-26-29-28-23(15-20-11-7-5-8-12-20)31(26)21-13-9-6-10-14-21/h5-14,16,18-19H,15,17H2,1-4H3.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 1198498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).