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

C22H22ClN5O2S — CID 100760010

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)N1CCCCC1
InChIInChI=1S/C22H22ClN5O2S/c23-17-8-4-15(5-9-17)20-26-19(30-27-20)14-24-22(31)25-18-10-6-16(7-11-18)21(29)28-12-2-1-3-13-28/h4-11H,1-3,12-14H2,(H2,24,25,31)
InChIKeyJVEVJPARKYHVOP-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.50
Rot. Bonds5

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100760010) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100760010
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)N1CCCCC1
InChIInChI=1S/C22H22ClN5O2S/c23-17-8-4-15(5-9-17)20-26-19(30-27-20)14-24-22(31)25-18-10-6-16(7-11-18)21(29)28-12-2-1-3-13-28/h4-11H,1-3,12-14H2,(H2,24,25,31)
InChIKeyJVEVJPARKYHVOP-UHFFFAOYSA-N
XLogP4.50
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.50
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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100761853
1-(4-chlorophenyl)-3-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100761962
1-(4-chlorophenyl)-3-[4-[5-(2-piperidin-1-ylethyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 25222228
2-(4-chlorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 17173032
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921
methyl 2-chloro-5-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamothioylamino]benzoate
CID 100759141
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-oxo-3-piperidin-1-ylpropyl)propanamide
CID 55803402
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135469
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100760010) is 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)N1CCCCC1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is JVEVJPARKYHVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-17-8-4-15(5-9-17)20-26-19(30-27-20)14-24-22(31)25-18-10-6-16(7-11-18)21(29)28-12-2-1-3-13-28/h4-11H,1-3,12-14H2,(H2,24,25,31).
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 455.97 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100760010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).