2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C24H34N4O2S2 — CID 140535015

IUPAC2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOCC(=S)N(Cc1ccsc1)C1CCN([C@H](C)CCc2nccc(C)c2C(N)=O)CC1
InChIInChI=1S/C24H34N4O2S2/c1-17-6-10-26-21(23(17)24(25)29)5-4-18(2)27-11-7-20(8-12-27)28(22(31)15-30-3)14-19-9-13-32-16-19/h6,9-10,13,16,18,20H,4-5,7-8,11-12,14-15H2,1-3H3,(H2,25,29)/t18-/m1/s1
InChIKeyIVBSRXAIKMLGPA-GOSISDBHSA-N
MW474.70 g/mol
LogP3.81
Rot. Bonds10

About 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 140535015) has the molecular formula C24H34N4O2S2 and a molecular weight of 474.70 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID140535015
Molecular FormulaC24H34N4O2S2
Molecular Weight474.70 g/mol
Exact Mass474.21
IUPAC Name2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOCC(=S)N(Cc1ccsc1)C1CCN([C@H](C)CCc2nccc(C)c2C(N)=O)CC1
InChIInChI=1S/C24H34N4O2S2/c1-17-6-10-26-21(23(17)24(25)29)5-4-18(2)27-11-7-20(8-12-27)28(22(31)15-30-3)14-19-9-13-32-16-19/h6,9-10,13,16,18,20H,4-5,7-8,11-12,14-15H2,1-3H3,(H2,25,29)/t18-/m1/s1
InChIKeyIVBSRXAIKMLGPA-GOSISDBHSA-N
XLogP3.81
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-[4-[1H-imidazol-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 140535063
6-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 140535065
3-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dimethyl-4-pyridin-4-ylbenzamide
CID 140534991
2-[(3R)-3-[4-[pyridin-2-ylmethylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 140534996
2-[(3R)-3-[4-[(3-methylimidazol-4-yl)methylcarbamoyl-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 140535029
5-[(3R)-3-[4-[acetyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 140535049
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-2-pyridin-4-ylsulfanyl-N-(thiophen-3-ylmethyl)ethanethioamide
CID 87569578
2,6-dichloro-N-hydroxy-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
CID 91514424
6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 15941082
5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propylpyridine-2,5-dicarboxamide
CID 143378917
5-[(3R)-3-[4-[(2-cyanoacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-6-fluoro-2,4-dimethylpyridine-3-carboxamide
CID 140534969
N-[1-(4-aminobutan-2-yl)piperidin-4-yl]-3-pyridin-4-yl-N-(thiophen-3-ylmethyl)propanamide
CID 68774075

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 140535015) is 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COCC(=S)N(Cc1ccsc1)C1CCN([C@H](C)CCc2nccc(C)c2C(N)=O)CC1.
What is the InChIKey of 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is IVBSRXAIKMLGPA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H34N4O2S2/c1-17-6-10-26-21(23(17)24(25)29)5-4-18(2)27-11-7-20(8-12-27)28(22(31)15-30-3)14-19-9-13-32-16-19/h6,9-10,13,16,18,20H,4-5,7-8,11-12,14-15H2,1-3H3,(H2,25,29)/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 474.70 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[(2-methoxyethanethioyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 140535015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).