3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione

C21H31N3OS — CID 24806893

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H31N3OS/c26-21-24(19-10-4-5-11-20(19)25-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
InChIKeyFIQKIWMXLKEGEM-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.69
Rot. Bonds6

About 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione (PubChem CID 24806893) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione
PubChem CID24806893
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H31N3OS/c26-21-24(19-10-4-5-11-20(19)25-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
InChIKeyFIQKIWMXLKEGEM-UHFFFAOYSA-N
XLogP4.69
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyphenyl)-4-propylpiperazine
CID 410747
3-Methyl-1,3-benzoxazole-2(3H)-thione
CID 139538
1-Butyl-4-(2-methoxy-phenyl)-piperazine
CID 10354670
1-Ethyl-4-(2-methoxyphenyl)piperazine
CID 10376185
1-(2-Methoxyphenyl)-4-pentylpiperazine
CID 10422832
1-(2-Phenoxyphenyl)piperazine
CID 12996705
3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1,3-benzoxazole-2(3H)-thione
CID 4572191
1-(2-Methoxyphenyl)-4-methylpiperazine
CID 9859120
2-[4-(2-Methoxyphenyl)piperazin-1-yl]acetonitrile
CID 2741922
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzoxazol-2-one
CID 118713687
N-cyclohexyl-3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanamide
CID 3596457
4-(2-Thioxo-benzooxazol-3-yl)-but-3-en-2-one
CID 5749438

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione (CID 24806893) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione is S=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione?
The InChIKey is FIQKIWMXLKEGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c26-21-24(19-10-4-5-11-20(19)25-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione has a molecular weight of 373.57 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 24806893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).