[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

C18H16N6O4 — CID 95323379

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)nc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16N6O4/c1-11(17(26)23-14-5-2-12(3-6-14)16(19)25)28-18(27)13-4-7-15(21-8-13)24-10-20-9-22-24/h2-11H,1H3,(H2,19,25)(H,23,26)/t11-/m0/s1
InChIKeyOFJCIKHHDIYRRI-NSHDSACASA-N
MW380.36 g/mol
LogP0.95
Rot. Bonds6

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (PubChem CID 95323379) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
PubChem CID95323379
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-n2cncn2)nc1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H16N6O4/c1-11(17(26)23-14-5-2-12(3-6-14)16(19)25)28-18(27)13-4-7-15(21-8-13)24-10-20-9-22-24/h2-11H,1H3,(H2,19,25)(H,23,26)/t11-/m0/s1
InChIKeyOFJCIKHHDIYRRI-NSHDSACASA-N
XLogP0.95
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 26011453
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate
CID 167869416
3-amino-2-methyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 62669805
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
(2S)-2-(3,4-difluorophenoxy)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 94812811
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55511344
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
CID 94795866
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate (CID 95323379) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is C[C@H](OC(=O)c1ccc(-n2cncn2)nc1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is OFJCIKHHDIYRRI-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N6O4/c1-11(17(26)23-14-5-2-12(3-6-14)16(19)25)28-18(27)13-4-7-15(21-8-13)24-10-20-9-22-24/h2-11H,1H3,(H2,19,25)(H,23,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-(1,2,4-triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 95323379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).