tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate

C25H30N4O3S — CID 134582046

IUPACtert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2)C1
InChIInChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-16-18-13-20(27-15-17-9-11-26-12-10-17)22(21(30)14-18)23(33)29-19-7-5-4-6-8-19/h4-12,18,27H,13-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyZTJLNGUBNGCEQJ-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate

tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate (PubChem CID 134582046) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
PubChem CID134582046
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Nametert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2)C1
InChIInChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-16-18-13-20(27-15-17-9-11-26-12-10-17)22(21(30)14-18)23(33)29-19-7-5-4-6-8-19/h4-12,18,27H,13-16H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyZTJLNGUBNGCEQJ-UHFFFAOYSA-N
XLogP4.37
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
CID 118606718
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607189
2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
tert-butyl 3-[(3-chloro-4-pyridinyl)methylamino]-5-oxo-4-(phenylcarbamothioyl)-2,6-dihydropyridine-1-carboxylate
CID 129246551
tert-butyl N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]carbamate
CID 20801237
tert-butyl N-[4-fluoro-3-(pyridin-4-ylmethylamino)phenyl]carbamate
CID 107240932
tert-butyl N-[[1-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperidin-4-yl]methyl]carbamate
CID 59013933
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate (CID 134582046) is tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncc2)C1.
What is the InChIKey of tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate?
The InChIKey is ZTJLNGUBNGCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-25(2,3)32-24(31)28-16-18-13-20(27-15-17-9-11-26-12-10-17)22(21(30)14-18)23(33)29-19-7-5-4-6-8-19/h4-12,18,27H,13-16H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate?
tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate has a molecular weight of 466.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate is sourced from PubChem (CID 134582046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).