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

C23H25N5O2S — CID 100761853

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCc1ccccc1-c1noc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C23H25N5O2S/c1-16-7-3-4-8-19(16)21-26-20(30-27-21)15-24-23(31)25-18-11-9-17(10-12-18)22(29)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-15H2,1H3,(H2,24,25,31)
InChIKeyAXUJJRAOPCCIQZ-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.16
Rot. Bonds5

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

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100761853) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100761853
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESCc1ccccc1-c1noc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)n1
InChIInChI=1S/C23H25N5O2S/c1-16-7-3-4-8-19(16)21-26-20(30-27-21)15-24-23(31)25-18-11-9-17(10-12-18)22(29)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-15H2,1H3,(H2,24,25,31)
InChIKeyAXUJJRAOPCCIQZ-UHFFFAOYSA-N
XLogP4.16
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.16
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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100760010
1-(2-chlorophenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761543
2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110424869
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100640908
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
1-[(1S)-1-(2-methylphenyl)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100745393
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pentanamide
CID 17101262
phenyl N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110322766
1-[(2-methylphenyl)-phenylmethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 133215751
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100761853) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is Cc1ccccc1-c1noc(CNC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)n1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is AXUJJRAOPCCIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-16-7-3-4-8-19(16)21-26-20(30-27-21)15-24-23(31)25-18-11-9-17(10-12-18)22(29)28-13-5-2-6-14-28/h3-4,7-12H,2,5-6,13-15H2,1H3,(H2,24,25,31).
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 435.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100761853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).