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

C18H25N5O2 — CID 95335964

IUPAC1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
SMILESCc1noc([C@H](C)NC(=O)N[C@H]2CCN([C@@H](C)c3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-12(17-20-14(3)22-25-17)19-18(24)21-16-9-10-23(11-16)13(2)15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3,(H2,19,21,24)/t12-,13-,16-/m0/s1
InChIKeyXBRSADJJZQZEQW-XEZPLFJOSA-N
MW343.43 g/mol
LogP2.57
Rot. Bonds5

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

1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea (PubChem CID 95335964) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
PubChem CID95335964
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea
SMILESCc1noc([C@H](C)NC(=O)N[C@H]2CCN([C@@H](C)c3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c1-12(17-20-14(3)22-25-17)19-18(24)21-16-9-10-23(11-16)13(2)15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3,(H2,19,21,24)/t12-,13-,16-/m0/s1
InChIKeyXBRSADJJZQZEQW-XEZPLFJOSA-N
XLogP2.57
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea (CID 95335964) is 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea is Cc1noc([C@H](C)NC(=O)N[C@H]2CCN([C@@H](C)c3ccccc3)C2)n1.
What is the InChIKey of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
The InChIKey is XBRSADJJZQZEQW-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-12(17-20-14(3)22-25-17)19-18(24)21-16-9-10-23(11-16)13(2)15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3,(H2,19,21,24)/t12-,13-,16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea?
1-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.57, 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-[(3S)-1-[(1S)-1-phenylethyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 95335964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).