4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide

C23H30FN5OS — CID 86763012

IUPAC4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
SMILESCC(C)(CNC(=S)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H30FN5OS/c1-23(2,17-3-5-18(24)6-4-17)15-27-21(31)20(25)16-9-13-29(14-10-16)22(30)28-19-7-11-26-12-8-19/h3-8,11-12,16,20H,9-10,13-15,25H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyYNPLSHFGGWPVGE-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.69
Rot. Bonds6

About 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide

4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (PubChem CID 86763012) has the molecular formula C23H30FN5OS and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
PubChem CID86763012
Molecular FormulaC23H30FN5OS
Molecular Weight443.59 g/mol
Exact Mass443.22
IUPAC Name4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
SMILESCC(C)(CNC(=S)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H30FN5OS/c1-23(2,17-3-5-18(24)6-4-17)15-27-21(31)20(25)16-9-13-29(14-10-16)22(30)28-19-7-11-26-12-8-19/h3-8,11-12,16,20H,9-10,13-15,25H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyYNPLSHFGGWPVGE-UHFFFAOYSA-N
XLogP3.69
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-amino-2-[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86762957
4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 90290813
4-[1-amino-2-[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86762956
4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]ethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide
CID 166932117
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methylamino]-2-oxoethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86763007
4-[1-amino-2-[[1-(2-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]ethyl]-N-pyridin-4-ylpiperidine-1-carboxamide
CID 86762959
3-[(4-fluorophenyl)methyl]-N-pyridin-4-ylpyrrolidine-1-carboxamide
CID 138996907
1-[[2-(4-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000719
4-(propylamino)-N-pyridin-4-ylpiperidine-1-carboxamide
CID 143091421
(3R)-1-acetyl-N-[2-(4-fluorophenyl)-2-methylpropyl]pyrrolidine-3-carboxamide
CID 92633544
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
4-ethyl-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 63125610

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide (CID 86763012) is 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is CC(C)(CNC(=S)C(N)C1CCN(C(=O)Nc2ccncc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
The InChIKey is YNPLSHFGGWPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5OS/c1-23(2,17-3-5-18(24)6-4-17)15-27-21(31)20(25)16-9-13-29(14-10-16)22(30)28-19-7-11-26-12-8-19/h3-8,11-12,16,20H,9-10,13-15,25H2,1-2H3,(H,27,31)(H,26,28,30).
What are the key properties of 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide?
4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-2-sulfanylideneethyl]-N-pyridin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 86763012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).