N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

C21H19N5O2S — CID 56521806

IUPACN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)c2)oc1C
InChIInChI=1S/C21H19N5O2S/c1-13-14(2)28-20(24-13)17-4-3-5-18(10-17)25-19(27)16-8-6-15(7-9-16)11-29-21-22-12-23-26-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,26)
InChIKeyJDBHBBLYZMGQNP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds6

About N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide

N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (PubChem CID 56521806) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
PubChem CID56521806
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC NameN-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
SMILESCc1nc(-c2cccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)c2)oc1C
InChIInChI=1S/C21H19N5O2S/c1-13-14(2)28-20(24-13)17-4-3-5-18(10-17)25-19(27)16-8-6-15(7-9-16)11-29-21-22-12-23-26-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,26)
InChIKeyJDBHBBLYZMGQNP-UHFFFAOYSA-N
XLogP4.62
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209872
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
CID 31011314
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55332136
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56577246
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide (CID 56521806) is N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is Cc1nc(-c2cccc(NC(=O)c3ccc(CSc4ncn[nH]4)cc3)c2)oc1C.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
The InChIKey is JDBHBBLYZMGQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-14(2)28-20(24-13)17-4-3-5-18(10-17)25-19(27)16-8-6-15(7-9-16)11-29-21-22-12-23-26-21/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,26).
What are the key properties of N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide?
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 56521806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).