1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

C20H22N6O2 — CID 38026473

IUPAC1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccn4)no3)N(C)C2)cc1
InChIInChI=1S/C20H22N6O2/c1-13-6-8-14(9-7-13)22-20(27)23-15-11-17(26(2)12-15)19-24-18(25-28-19)16-5-3-4-10-21-16/h3-10,15,17H,11-12H2,1-2H3,(H2,22,23,27)/t15-,17-/m0/s1
InChIKeySQMJBZPNAQUNGC-RDJZCZTQSA-N
MW378.44 g/mol
LogP3.01
Rot. Bonds4

About 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea

1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (PubChem CID 38026473) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
PubChem CID38026473
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccn4)no3)N(C)C2)cc1
InChIInChI=1S/C20H22N6O2/c1-13-6-8-14(9-7-13)22-20(27)23-15-11-17(26(2)12-15)19-24-18(25-28-19)16-5-3-4-10-21-16/h3-10,15,17H,11-12H2,1-2H3,(H2,22,23,27)/t15-,17-/m0/s1
InChIKeySQMJBZPNAQUNGC-RDJZCZTQSA-N
XLogP3.01
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea (CID 38026473) is 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is Cc1ccc(NC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccn4)no3)N(C)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
The InChIKey is SQMJBZPNAQUNGC-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-6-8-14(9-7-13)22-20(27)23-15-11-17(26(2)12-15)19-24-18(25-28-19)16-5-3-4-10-21-16/h3-10,15,17H,11-12H2,1-2H3,(H2,22,23,27)/t15-,17-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea?
1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea has a molecular weight of 378.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 38026473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).