1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea

C22H23N5O2S — CID 100759242

IUPAC1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3ccc(N4CCCC4=O)c(C)c3)n2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-5-7-16(8-6-14)21-25-19(29-26-21)13-23-22(30)24-17-9-10-18(15(2)12-17)27-11-3-4-20(27)28/h5-10,12H,3-4,11,13H2,1-2H3,(H2,23,24,30)
InChIKeyYUEGONDYSAHQML-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.97
Rot. Bonds5

About 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea

1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100759242) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100759242
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1ccc(-c2noc(CNC(=S)Nc3ccc(N4CCCC4=O)c(C)c3)n2)cc1
InChIInChI=1S/C22H23N5O2S/c1-14-5-7-16(8-6-14)21-25-19(29-26-21)13-23-22(30)24-17-9-10-18(15(2)12-17)27-11-3-4-20(27)28/h5-10,12H,3-4,11,13H2,1-2H3,(H2,23,24,30)
InChIKeyYUEGONDYSAHQML-UHFFFAOYSA-N
XLogP3.97
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758728
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932300
1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100667736
1-(4-ethoxyphenyl)-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758860
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932724
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748254
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100670865
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
N-[(4-methoxyphenyl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584394
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747067

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100759242) is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is Cc1ccc(-c2noc(CNC(=S)Nc3ccc(N4CCCC4=O)c(C)c3)n2)cc1.
What is the InChIKey of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is YUEGONDYSAHQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-5-7-16(8-6-14)21-25-19(29-26-21)13-23-22(30)24-17-9-10-18(15(2)12-17)27-11-3-4-20(27)28/h5-10,12H,3-4,11,13H2,1-2H3,(H2,23,24,30).
What are the key properties of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea has a molecular weight of 421.53 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100759242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).