methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate

C25H32N4O5S — CID 74227185

IUPACmethyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC(c2nc(C)ccc2C(=O)NCCc2cccs2)CC1)NC(C)=O
InChIInChI=1S/C25H32N4O5S/c1-16-6-7-20(24(32)26-11-8-19-5-4-14-35-19)23(27-16)18-9-12-29(13-10-18)22(31)15-21(25(33)34-3)28-17(2)30/h4-7,14,18,21H,8-13,15H2,1-3H3,(H,26,32)(H,28,30)/t21-/m0/s1
InChIKeyTZVLBUJGTJPFQY-NRFANRHFSA-N
MW500.62 g/mol
LogP2.20
Rot. Bonds9

About methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate

methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 74227185) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID74227185
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Namemethyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)[C@H](CC(=O)N1CCC(c2nc(C)ccc2C(=O)NCCc2cccs2)CC1)NC(C)=O
InChIInChI=1S/C25H32N4O5S/c1-16-6-7-20(24(32)26-11-8-19-5-4-14-35-19)23(27-16)18-9-12-29(13-10-18)22(31)15-21(25(33)34-3)28-17(2)30/h4-7,14,18,21H,8-13,15H2,1-3H3,(H,26,32)(H,28,30)/t21-/m0/s1
InChIKeyTZVLBUJGTJPFQY-NRFANRHFSA-N
XLogP2.20
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methyl-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3757231
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
2-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3690110
2-[1-[2-(difluoromethoxy)benzoyl]piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3744816
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-(3-chloro-4-methylthiophene-2-carbonyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3861457
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-(4-imidazol-1-ylbenzoyl)piperidin-4-yl]-6-methyl-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 3809794
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
6-methyl-2-[1-(3-methylbutanoyl)piperidin-4-yl]-N-propan-2-ylpyridine-3-carboxamide
CID 42851957

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate (CID 74227185) is methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate is COC(=O)[C@H](CC(=O)N1CCC(c2nc(C)ccc2C(=O)NCCc2cccs2)CC1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is TZVLBUJGTJPFQY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-16-6-7-20(24(32)26-11-8-19-5-4-14-35-19)23(27-16)18-9-12-29(13-10-18)22(31)15-21(25(33)34-3)28-17(2)30/h4-7,14,18,21H,8-13,15H2,1-3H3,(H,26,32)(H,28,30)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate?
methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 500.62 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-[4-[6-methyl-3-(2-thiophen-2-ylethylcarbamoyl)-2-pyridinyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 74227185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).