N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide

C23H35N3OS — CID 57051657

IUPACN-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
SMILESCC(C)c1ccc(C2=CC(CCNC(=S)N3CCCCC3)ON2)c(C(C)C)c1
InChIInChI=1S/C23H35N3OS/c1-16(2)18-8-9-20(21(14-18)17(3)4)22-15-19(27-25-22)10-11-24-23(28)26-12-6-5-7-13-26/h8-9,14-17,19,25H,5-7,10-13H2,1-4H3,(H,24,28)
InChIKeyBHVMUKOAJMXGDL-UHFFFAOYSA-N
MW401.62 g/mol
LogP4.93
Rot. Bonds6

About N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide

N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide (PubChem CID 57051657) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
PubChem CID57051657
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC NameN-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
SMILESCC(C)c1ccc(C2=CC(CCNC(=S)N3CCCCC3)ON2)c(C(C)C)c1
InChIInChI=1S/C23H35N3OS/c1-16(2)18-8-9-20(21(14-18)17(3)4)22-15-19(27-25-22)10-11-24-23(28)26-12-6-5-7-13-26/h8-9,14-17,19,25H,5-7,10-13H2,1-4H3,(H,24,28)
InChIKeyBHVMUKOAJMXGDL-UHFFFAOYSA-N
XLogP4.93
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
CID 57046391
N-[[3-(2,4,6-trimethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]piperazine-1-carbothioamide
CID 57203002
1-[2-[3-(2,5-Diethylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]ethyl]-3-methylthiourea
CID 57306115
N-(cyclohexylmethyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90766754
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680
N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91099719
3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91165646
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91169802
3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91261561
N-cyclohexyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91330069
3-(4-tert-butylphenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91545934

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide?
The IUPAC name of N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide (CID 57051657) is N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide is CC(C)c1ccc(C2=CC(CCNC(=S)N3CCCCC3)ON2)c(C(C)C)c1.
What is the InChIKey of N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide?
The InChIKey is BHVMUKOAJMXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3OS/c1-16(2)18-8-9-20(21(14-18)17(3)4)22-15-19(27-25-22)10-11-24-23(28)26-12-6-5-7-13-26/h8-9,14-17,19,25H,5-7,10-13H2,1-4H3,(H,24,28).
What are the key properties of N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide?
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide has a molecular weight of 401.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 57051657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).