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

C15H19N5O2 — CID 25338710

IUPAC1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea
SMILESCc1noc([C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN2C)n1
InChIInChI=1S/C15H19N5O2/c1-10-16-14(22-19-10)13-8-12(9-20(13)2)18-15(21)17-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,17,18,21)/t12-,13-/m0/s1
InChIKeyBNUALJPYFSCFLP-STQMWFEESA-N
MW301.35 g/mol
LogP1.94
Rot. Bonds3

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

1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea (PubChem CID 25338710) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea
PubChem CID25338710
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea
SMILESCc1noc([C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN2C)n1
InChIInChI=1S/C15H19N5O2/c1-10-16-14(22-19-10)13-8-12(9-20(13)2)18-15(21)17-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,17,18,21)/t12-,13-/m0/s1
InChIKeyBNUALJPYFSCFLP-STQMWFEESA-N
XLogP1.94
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea (CID 25338710) is 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea is Cc1noc([C@@H]2C[C@H](NC(=O)Nc3ccccc3)CN2C)n1.
What is the InChIKey of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea?
The InChIKey is BNUALJPYFSCFLP-STQMWFEESA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10-16-14(22-19-10)13-8-12(9-20(13)2)18-15(21)17-11-6-4-3-5-7-11/h3-7,12-13H,8-9H2,1-2H3,(H2,17,18,21)/t12-,13-/m0/s1.
What are the key properties of 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea?
1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea has a molecular weight of 301.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-3-phenylurea is sourced from PubChem (CID 25338710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).