2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

C26H30N4O2S2 — CID 3690110

IUPAC2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=S)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-18-5-10-23(25(31)27-14-11-22-4-3-17-34-22)24(28-18)19-12-15-30(16-13-19)26(33)29-20-6-8-21(32-2)9-7-20/h3-10,17,19H,11-16H2,1-2H3,(H,27,31)(H,29,33)
InChIKeyWMXSXMJJPKCZOT-UHFFFAOYSA-N
MW494.69 g/mol
LogP5.01
Rot. Bonds7

About 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide

2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (PubChem CID 3690110) has the molecular formula C26H30N4O2S2 and a molecular weight of 494.69 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
PubChem CID3690110
Molecular FormulaC26H30N4O2S2
Molecular Weight494.69 g/mol
Exact Mass494.18
IUPAC Name2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccc(NC(=S)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)cc1
InChIInChI=1S/C26H30N4O2S2/c1-18-5-10-23(25(31)27-14-11-22-4-3-17-34-22)24(28-18)19-12-15-30(16-13-19)26(33)29-20-6-8-21(32-2)9-7-20/h3-10,17,19H,11-16H2,1-2H3,(H,27,31)(H,29,33)
InChIKeyWMXSXMJJPKCZOT-UHFFFAOYSA-N
XLogP5.01
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.69
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 74225797
6-methyl-N-(2-thiophen-2-ylethyl)-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3804895
6-methyl-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3757231
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3861457
methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate
CID 74227185
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3402659
2-[1-(3-bromobenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 42868055
2-[1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3744816
2-[1-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3809794
2-[1-[(E)-3-(4,5-dimethylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 6116627
2-[1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3798524
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42867402

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide (CID 3690110) is 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is COc1ccc(NC(=S)N2CCC(c3nc(C)ccc3C(=O)NCCc3cccs3)CC2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
The InChIKey is WMXSXMJJPKCZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S2/c1-18-5-10-23(25(31)27-14-11-22-4-3-17-34-22)24(28-18)19-12-15-30(16-13-19)26(33)29-20-6-8-21(32-2)9-7-20/h3-10,17,19H,11-16H2,1-2H3,(H,27,31)(H,29,33).
What are the key properties of 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide?
2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide has a molecular weight of 494.69 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 3690110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).