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

C22H23N5O2S — CID 100758728

IUPAC1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1cccc(-c2noc(CNC(=S)Nc3ccc(C)c(N4CCCC4=O)c3)n2)c1
InChIInChI=1S/C22H23N5O2S/c1-14-5-3-6-16(11-14)21-25-19(29-26-21)13-23-22(30)24-17-9-8-15(2)18(12-17)27-10-4-7-20(27)28/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,30)
InChIKeyXTKUCZWWFNUVNP-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.97
Rot. Bonds5

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

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (PubChem CID 100758728) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
PubChem CID100758728
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
SMILESCc1cccc(-c2noc(CNC(=S)Nc3ccc(C)c(N4CCCC4=O)c3)n2)c1
InChIInChI=1S/C22H23N5O2S/c1-14-5-3-6-16(11-14)21-25-19(29-26-21)13-23-22(30)24-17-9-8-15(2)18(12-17)27-10-4-7-20(27)28/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,30)
InChIKeyXTKUCZWWFNUVNP-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-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100759242
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 43932725
N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115891
1-(4-bromo-3-chlorophenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758627
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
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 100760795
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-(6-methoxy-3-pyridinyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100758776
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100758586
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea (CID 100758728) is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The canonical SMILES for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is Cc1cccc(-c2noc(CNC(=S)Nc3ccc(C)c(N4CCCC4=O)c3)n2)c1.
What is the InChIKey of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
The InChIKey is XTKUCZWWFNUVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-5-3-6-16(11-14)21-25-19(29-26-21)13-23-22(30)24-17-9-8-15(2)18(12-17)27-10-4-7-20(27)28/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H2,23,24,30).
What are the key properties of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea?
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-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-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea is sourced from PubChem (CID 100758728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).