2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide

C30H32FN5OS — CID 3857081

IUPAC2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(C(=S)NCc3ccccc3F)CC2)n1
InChIInChI=1S/C30H32FN5OS/c1-20-10-11-25(29(37)32-15-12-22-18-33-27-9-5-3-7-24(22)27)28(35-20)21-13-16-36(17-14-21)30(38)34-19-23-6-2-4-8-26(23)31/h2-11,18,21,33H,12-17,19H2,1H3,(H,32,37)(H,34,38)
InChIKeyRETCFPLEBPNYNO-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.24
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide

2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide (PubChem CID 3857081) has the molecular formula C30H32FN5OS and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
PubChem CID3857081
Molecular FormulaC30H32FN5OS
Molecular Weight529.69 g/mol
Exact Mass529.23
IUPAC Name2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(C(=S)NCc3ccccc3F)CC2)n1
InChIInChI=1S/C30H32FN5OS/c1-20-10-11-25(29(37)32-15-12-22-18-33-27-9-5-3-7-24(22)27)28(35-20)21-13-16-36(17-14-21)30(38)34-19-23-6-2-4-8-26(23)31/h2-11,18,21,33H,12-17,19H2,1H3,(H,32,37)(H,34,38)
InChIKeyRETCFPLEBPNYNO-UHFFFAOYSA-N
XLogP5.24
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-[1-[(4-methoxyphenyl)methylcarbamoyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 4985140
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-(2-methylcyclohexa-2,5-diene-1-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3482389
N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-[1-[2-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 4985093
2-(1-benzylsulfonylpiperidin-4-yl)-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 4236861
2-[1-(2-fluorobenzoyl)piperidin-4-yl]-N-[(2-fluorophenyl)methyl]-6-methylpyridine-3-carboxamide
CID 42867314
N-[(2-ethoxyphenyl)methyl]-2-[1-[2-(5-fluoro-1H-indol-3-yl)acetyl]piperidin-4-yl]-6-methylpyridine-3-carboxamide
CID 3434027
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042
N'-[(2-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 108531516
2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-[(2-methoxyphenyl)methyl]-6-methylpyridine-3-carboxamide
CID 46068676
2-[1-(3,5-difluorobenzoyl)piperidin-4-yl]-6-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 46069044
6-methyl-N-[(2-methylphenyl)methyl]-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 46068495
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide (CID 3857081) is 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)c(C2CCN(C(=S)NCc3ccccc3F)CC2)n1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
The InChIKey is RETCFPLEBPNYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5OS/c1-20-10-11-25(29(37)32-15-12-22-18-33-27-9-5-3-7-24(22)27)28(35-20)21-13-16-36(17-14-21)30(38)34-19-23-6-2-4-8-26(23)31/h2-11,18,21,33H,12-17,19H2,1H3,(H,32,37)(H,34,38).
What are the key properties of 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide?
2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methylcarbamothioyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 3857081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).