1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

C18H22N4O3 — CID 124886793

IUPAC1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)N[C@@H](C)c1nc(-c2ccccc2OC)no1)C(C)C
InChIInChI=1S/C18H22N4O3/c1-6-14(11(2)3)20-18(23)19-12(4)17-21-16(22-25-17)13-9-7-8-10-15(13)24-5/h1,7-12,14H,2-5H3,(H2,19,20,23)/t12-,14-/m0/s1
InChIKeyIHNRWHKBGZBBDV-JSGCOSHPSA-N
MW342.40 g/mol
LogP2.76
Rot. Bonds6

About 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (PubChem CID 124886793) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
PubChem CID124886793
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)N[C@@H](C)c1nc(-c2ccccc2OC)no1)C(C)C
InChIInChI=1S/C18H22N4O3/c1-6-14(11(2)3)20-18(23)19-12(4)17-21-16(22-25-17)13-9-7-8-10-15(13)24-5/h1,7-12,14H,2-5H3,(H2,19,20,23)/t12-,14-/m0/s1
InChIKeyIHNRWHKBGZBBDV-JSGCOSHPSA-N
XLogP2.76
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (CID 124886793) is 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is C#C[C@H](NC(=O)N[C@@H](C)c1nc(-c2ccccc2OC)no1)C(C)C.
What is the InChIKey of 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is IHNRWHKBGZBBDV-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-6-14(11(2)3)20-18(23)19-12(4)17-21-16(22-25-17)13-9-7-8-10-15(13)24-5/h1,7-12,14H,2-5H3,(H2,19,20,23)/t12-,14-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 124886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).