1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea

C16H22N4O3 — CID 95307029

IUPAC1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
SMILESCc1noc([C@H](C)NC(=O)Nc2ccc(OC(C)C)cc2C)n1
InChIInChI=1S/C16H22N4O3/c1-9(2)22-13-6-7-14(10(3)8-13)19-16(21)17-11(4)15-18-12(5)20-23-15/h6-9,11H,1-5H3,(H2,17,19,21)/t11-/m0/s1
InChIKeyXGPFXYIPKBPKPG-NSHDSACASA-N
MW318.38 g/mol
LogP3.36
Rot. Bonds5

About 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea

1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea (PubChem CID 95307029) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
PubChem CID95307029
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea
SMILESCc1noc([C@H](C)NC(=O)Nc2ccc(OC(C)C)cc2C)n1
InChIInChI=1S/C16H22N4O3/c1-9(2)22-13-6-7-14(10(3)8-13)19-16(21)17-11(4)15-18-12(5)20-23-15/h6-9,11H,1-5H3,(H2,17,19,21)/t11-/m0/s1
InChIKeyXGPFXYIPKBPKPG-NSHDSACASA-N
XLogP3.36
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea with MolForge

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Related Compounds

1-(1,2-dihydroacenaphthylen-5-yl)-3-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 95321368
(2S)-2-amino-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 92930680
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanamide
CID 94962141
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 94806001
2,4-dimethyl-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 94789301
1-(4-methoxy-2-methylphenyl)-3-propan-2-ylurea
CID 115606016
3-chloro-2-methyl-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 62727955
2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 51729270
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(2-methyl-4-propan-2-yloxyphenyl)benzamide
CID 55887040
N-[4-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]acetamide
CID 95306662
3-methyl-5-(2-methyl-4-propan-2-yloxyanilino)-5-oxopentanoic acid
CID 62966092
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
CID 167881325

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The IUPAC name of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea (CID 95307029) is 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea is Cc1noc([C@H](C)NC(=O)Nc2ccc(OC(C)C)cc2C)n1.
What is the InChIKey of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
The InChIKey is XGPFXYIPKBPKPG-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4O3/c1-9(2)22-13-6-7-14(10(3)8-13)19-16(21)17-11(4)15-18-12(5)20-23-15/h6-9,11H,1-5H3,(H2,17,19,21)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea?
1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea has a molecular weight of 318.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-methyl-4-propan-2-yloxyphenyl)urea is sourced from PubChem (CID 95307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).