1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea

C24H29N5O2 — CID 97319339

IUPAC1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(C)c1nc(C2(NC(=O)N[C@H](C)c3ccc(-c4ccncc4)cc3)CCCC2)no1
InChIInChI=1S/C24H29N5O2/c1-16(2)21-27-22(29-31-21)24(12-4-5-13-24)28-23(30)26-17(3)18-6-8-19(9-7-18)20-10-14-25-15-11-20/h6-11,14-17H,4-5,12-13H2,1-3H3,(H2,26,28,30)/t17-/m1/s1
InChIKeyWDUKMJXGBWZINA-QGZVFWFLSA-N
MW419.53 g/mol
LogP5.08
Rot. Bonds6

About 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea

1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea (PubChem CID 97319339) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea
PubChem CID97319339
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea
SMILESCC(C)c1nc(C2(NC(=O)N[C@H](C)c3ccc(-c4ccncc4)cc3)CCCC2)no1
InChIInChI=1S/C24H29N5O2/c1-16(2)21-27-22(29-31-21)24(12-4-5-13-24)28-23(30)26-17(3)18-6-8-19(9-7-18)20-10-14-25-15-11-20/h6-11,14-17H,4-5,12-13H2,1-3H3,(H2,26,28,30)/t17-/m1/s1
InChIKeyWDUKMJXGBWZINA-QGZVFWFLSA-N
XLogP5.08
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea?
The IUPAC name of 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea (CID 97319339) is 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea is CC(C)c1nc(C2(NC(=O)N[C@H](C)c3ccc(-c4ccncc4)cc3)CCCC2)no1.
What is the InChIKey of 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea?
The InChIKey is WDUKMJXGBWZINA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(2)21-27-22(29-31-21)24(12-4-5-13-24)28-23(30)26-17(3)18-6-8-19(9-7-18)20-10-14-25-15-11-20/h6-11,14-17H,4-5,12-13H2,1-3H3,(H2,26,28,30)/t17-/m1/s1.
What are the key properties of 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea?
1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea has a molecular weight of 419.53 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-[(1R)-1-(4-pyridin-4-ylphenyl)ethyl]urea is sourced from PubChem (CID 97319339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).