1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea

C21H21N5O4 — CID 135255206

IUPAC1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(C#N)cc2)c2noc(CCO)n2)cc1
InChIInChI=1S/C21H21N5O4/c1-29-17-8-4-14(5-9-17)12-18(20-25-19(10-11-27)30-26-20)24-21(28)23-16-6-2-15(13-22)3-7-16/h2-9,18,27H,10-12H2,1H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyMFWNSOBRYJTBKR-SFHVURJKSA-N
MW407.43 g/mol
LogP2.59
Rot. Bonds8

About 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea

1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea (PubChem CID 135255206) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea
PubChem CID135255206
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(C[C@H](NC(=O)Nc2ccc(C#N)cc2)c2noc(CCO)n2)cc1
InChIInChI=1S/C21H21N5O4/c1-29-17-8-4-14(5-9-17)12-18(20-25-19(10-11-27)30-26-20)24-21(28)23-16-6-2-15(13-22)3-7-16/h2-9,18,27H,10-12H2,1H3,(H2,23,24,28)/t18-/m0/s1
InChIKeyMFWNSOBRYJTBKR-SFHVURJKSA-N
XLogP2.59
TPSA133.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S)-2-(4-chlorophenyl)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(4-cyanophenyl)urea
CID 135238844
1-(4-chlorophenyl)-3-[(1S)-2-(4-cyanophenyl)-1-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]ethyl]urea
CID 135238959
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
1-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]-3-(4-fluorophenyl)urea
CID 135239009
1-(4-chlorophenyl)-3-[(1S)-2-(4-chlorophenyl)-1-[5-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 135239063
1-N'-(4-cyanophenyl)-1-N-[(4-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976395
ethyl 2-[3-[(1S)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2,4-oxadiazol-5-yl]acetate
CID 135255098
1-(3,4-dichlorophenyl)-3-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 137282988
1-(4-cyanophenyl)-3-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
CID 42797891
ethyl 2-[3-[(1S)-2-(4-chlorophenyl)-1-[(4-chlorophenyl)carbamoylamino]ethyl]-1,2,4-oxadiazol-5-yl]-2-oxoacetate
CID 135255112
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
1-[2-(4-methoxyphenyl)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-morpholin-4-ylphenyl)urea
CID 137282994

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea (CID 135255206) is 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea is COc1ccc(C[C@H](NC(=O)Nc2ccc(C#N)cc2)c2noc(CCO)n2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is MFWNSOBRYJTBKR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-29-17-8-4-14(5-9-17)12-18(20-25-19(10-11-27)30-26-20)24-21(28)23-16-6-2-15(13-22)3-7-16/h2-9,18,27H,10-12H2,1H3,(H2,23,24,28)/t18-/m0/s1.
What are the key properties of 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea?
1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 407.43 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(1S)-1-[5-(2-hydroxyethyl)-1,2,4-oxadiazol-3-yl]-2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 135255206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).