N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H17F3N6O2S — CID 165378796

IUPACN-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1nc2cc([C@H](C)Sc3nncn3C)cc(NC(=O)c3cccc(C(F)(F)F)n3)c2o1
InChIInChI=1S/C20H17F3N6O2S/c1-10(32-19-28-24-9-29(19)3)12-7-14-17(31-11(2)25-14)15(8-12)27-18(30)13-5-4-6-16(26-13)20(21,22)23/h4-10H,1-3H3,(H,27,30)/t10-/m0/s1
InChIKeyARLDWVZVEHNMCI-JTQLQIEISA-N
MW462.46 g/mol
LogP4.78
Rot. Bonds5

About N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 165378796) has the molecular formula C20H17F3N6O2S and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID165378796
Molecular FormulaC20H17F3N6O2S
Molecular Weight462.46 g/mol
Exact Mass462.11
IUPAC NameN-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1nc2cc([C@H](C)Sc3nncn3C)cc(NC(=O)c3cccc(C(F)(F)F)n3)c2o1
InChIInChI=1S/C20H17F3N6O2S/c1-10(32-19-28-24-9-29(19)3)12-7-14-17(31-11(2)25-14)15(8-12)27-18(30)13-5-4-6-16(26-13)20(21,22)23/h4-10H,1-3H3,(H,27,30)/t10-/m0/s1
InChIKeyARLDWVZVEHNMCI-JTQLQIEISA-N
XLogP4.78
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

8-(3-{[4-methyl-5-(2-methyl-3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-2-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-[1,3]oxazolo[4,5-g][3]benzazepine
CID 11533448
CID 11533473
CID 11533473
8-[3-[[4-Methyl-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
CID 11677768
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propan-1-one
CID 62705665
(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
CID 62705838
N-[[4-ethyl-5-[[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 62705840
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
CID 62706013
N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70684238
N-[[4-ethyl-5-[[5-[(Z)-C-ethyl-N-methoxycarbonimidoyl]-1,3-benzoxazol-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 62705839
N-[[4-ethyl-5-[(5-methyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70694735
N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139349750
2-Methyl-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-amine
CID 139350083

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 165378796) is N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1nc2cc([C@H](C)Sc3nncn3C)cc(NC(=O)c3cccc(C(F)(F)F)n3)c2o1.
What is the InChIKey of N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ARLDWVZVEHNMCI-JTQLQIEISA-N. The full InChI is InChI=1S/C20H17F3N6O2S/c1-10(32-19-28-24-9-29(19)3)12-7-14-17(31-11(2)25-14)15(8-12)27-18(30)13-5-4-6-16(26-13)20(21,22)23/h4-10H,1-3H3,(H,27,30)/t10-/m0/s1.
What are the key properties of N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 165378796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).