N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide

C18H23N5O2 — CID 118740836

IUPACN-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(-c2nnn3c2COC(CNC(=O)N2CCCC2)C3)c1
InChIInChI=1S/C18H23N5O2/c1-13-5-4-6-14(9-13)17-16-12-25-15(11-23(16)21-20-17)10-19-18(24)22-7-2-3-8-22/h4-6,9,15H,2-3,7-8,10-12H2,1H3,(H,19,24)
InChIKeyPMBZRSOEULJISL-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.96
Rot. Bonds3

About N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide

N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118740836) has the molecular formula C18H23N5O2 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID118740836
Molecular FormulaC18H23N5O2
Molecular Weight341.41 g/mol
Exact Mass341.19
IUPAC NameN-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(-c2nnn3c2COC(CNC(=O)N2CCCC2)C3)c1
InChIInChI=1S/C18H23N5O2/c1-13-5-4-6-14(9-13)17-16-12-25-15(11-23(16)21-20-17)10-19-18(24)22-7-2-3-8-22/h4-6,9,15H,2-3,7-8,10-12H2,1H3,(H,19,24)
InChIKeyPMBZRSOEULJISL-UHFFFAOYSA-N
XLogP1.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,6R)-4-pentyl-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 42611023
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295555
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295561
(2R,6R)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295563
(2S,6S)-10-(2-fluorophenyl)-4-(oxan-4-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 86295769
(2S,6S)-4-(oxan-4-yl)-10-[4-(trifluoromethyl)phenyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 168291610
(5aR,8aR)-3-(2-fluorophenyl)-4,5a,6,7,8,8a-hexahydropyrrolo[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazine dihydrochloride
CID 117651303
(5AR,8aR)-tert-butyl 3-(2-fluorophenyl)-5a,6,8,8a-tetrahydropyrrolo[3,4-b][1,2,3]triazolo[1,5-d][1,4]oxazine-7(4H)-carboxylate
CID 117651348
N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]-3-methoxypropanamide
CID 118739439
2-acetamido-N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]acetamide
CID 118739441
2-ethoxy-N-[[3-(3-fluorophenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]acetamide
CID 118739442
N,N,1-trimethyl-4-(phenylmethoxymethyl)-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxamide
CID 118739732

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide (CID 118740836) is N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide is Cc1cccc(-c2nnn3c2COC(CNC(=O)N2CCCC2)C3)c1.
What is the InChIKey of N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is PMBZRSOEULJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-13-5-4-6-14(9-13)17-16-12-25-15(11-23(16)21-20-17)10-19-18(24)22-7-2-3-8-22/h4-6,9,15H,2-3,7-8,10-12H2,1H3,(H,19,24).
What are the key properties of N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide?
N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-methylphenyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118740836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).