1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea

C17H22N8O2 — CID 122567908

IUPAC1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea
SMILESCC(C)Cc1noc(CN(C)C(=O)NCc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C17H22N8O2/c1-11(2)7-14-19-15(27-22-14)10-25(3)17(26)18-9-12-5-4-6-13(8-12)16-20-23-24-21-16/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,26)(H,20,21,23,24)
InChIKeyWWPLBOXDGHGEHA-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.79
Rot. Bonds7

About 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea

1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea (PubChem CID 122567908) has the molecular formula C17H22N8O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea
PubChem CID122567908
Molecular FormulaC17H22N8O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea
SMILESCC(C)Cc1noc(CN(C)C(=O)NCc2cccc(-c3nn[nH]n3)c2)n1
InChIInChI=1S/C17H22N8O2/c1-11(2)7-14-19-15(27-22-14)10-25(3)17(26)18-9-12-5-4-6-13(8-12)16-20-23-24-21-16/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,26)(H,20,21,23,24)
InChIKeyWWPLBOXDGHGEHA-UHFFFAOYSA-N
XLogP1.79
TPSA125.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[(5-phenyl-1H-pyrazol-4-yl)methyl]urea
CID 119062779
1-methyl-3-(1-methyl-3-phenylpyrazol-5-yl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72871125
(2S,3S)-2-amino-3-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pentanamide;hydrochloride
CID 154902918
2-(4-chlorophenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 91777143
(4S)-4-morpholin-4-yl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pentanamide
CID 125179870
N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide
CID 91764192
1-(3-fluorophenyl)-N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 86920071
2-(benzotriazol-2-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
CID 91785545
N,5-dimethyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 28769271
N-methyl-2-methylsulfanyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 91771867
N-methyl-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methyl-4-pyridinyl)benzamide
CID 119064683
2,6-dimethoxy-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyridine-3-carboxamide
CID 91795809

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea (CID 122567908) is 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea is CC(C)Cc1noc(CN(C)C(=O)NCc2cccc(-c3nn[nH]n3)c2)n1.
What is the InChIKey of 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
The InChIKey is WWPLBOXDGHGEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O2/c1-11(2)7-14-19-15(27-22-14)10-25(3)17(26)18-9-12-5-4-6-13(8-12)16-20-23-24-21-16/h4-6,8,11H,7,9-10H2,1-3H3,(H,18,26)(H,20,21,23,24).
What are the key properties of 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea?
1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea has a molecular weight of 370.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[[3-(2H-tetrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 122567908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).