1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea

C21H27ClN4OS — CID 8677784

IUPAC1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea
SMILESS=C(NC1CCCCC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1
InChIInChI=1S/C21H27ClN4OS/c22-16-12-10-15(11-13-16)20-25-24-19(27-20)14-26(18-8-4-5-9-18)21(28)23-17-6-2-1-3-7-17/h10-13,17-18H,1-9,14H2,(H,23,28)
InChIKeyNFOGNOOOJREUDV-UHFFFAOYSA-N
MW418.99 g/mol
LogP5.34
Rot. Bonds5

About 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea

1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea (PubChem CID 8677784) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea
PubChem CID8677784
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea
SMILESS=C(NC1CCCCC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1
InChIInChI=1S/C21H27ClN4OS/c22-16-12-10-15(11-13-16)20-25-24-19(27-20)14-26(18-8-4-5-9-18)21(28)23-17-6-2-1-3-7-17/h10-13,17-18H,1-9,14H2,(H,23,28)
InChIKeyNFOGNOOOJREUDV-UHFFFAOYSA-N
XLogP5.34
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-cyclopropyl-3-(2-methoxyethyl)thiourea
CID 9094748
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopentylfuran-2-carboxamide
CID 17442700
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopentanamine
CID 2513524
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1,2-oxazole-3-carboxamide
CID 75372969
5-(4-chlorophenyl)-N-cycloheptyl-1,3,4-oxadiazole-2-carboxamide
CID 110391563
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpyridine-4-carboxamide
CID 17400992
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 63644262
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2,4-difluorobenzamide
CID 8699727
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55622566
[(1R,2R)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]cycloheptyl]methanol
CID 97307380
[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]cycloheptyl]methanol
CID 75457226
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 8834974

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea (CID 8677784) is 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea is S=C(NC1CCCCC1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea?
The InChIKey is NFOGNOOOJREUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c22-16-12-10-15(11-13-16)20-25-24-19(27-20)14-26(18-8-4-5-9-18)21(28)23-17-6-2-1-3-7-17/h10-13,17-18H,1-9,14H2,(H,23,28).
What are the key properties of 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea?
1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea has a molecular weight of 418.99 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-cyclohexyl-1-cyclopentylthiourea is sourced from PubChem (CID 8677784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).