4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

C28H30N4O2S — CID 5196870

IUPAC4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3nc(C)ccc3C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19-7-12-25(27(33)32-17-21-5-3-4-6-22(21)18-32)26(29-19)20-13-15-31(16-14-20)28(34)30-23-8-10-24(35-2)11-9-23/h3-12,20H,13-18H2,1-2H3,(H,30,34)
InChIKeyGHLZGJKNGNXNTA-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.68
Rot. Bonds4

About 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide

4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (PubChem CID 5196870) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
PubChem CID5196870
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
SMILESCSc1ccc(NC(=O)N2CCC(c3nc(C)ccc3C(=O)N3Cc4ccccc4C3)CC2)cc1
InChIInChI=1S/C28H30N4O2S/c1-19-7-12-25(27(33)32-17-21-5-3-4-6-22(21)18-32)26(29-19)20-13-15-31(16-14-20)28(34)30-23-8-10-24(35-2)11-9-23/h3-12,20H,13-18H2,1-2H3,(H,30,34)
InChIKeyGHLZGJKNGNXNTA-UHFFFAOYSA-N
XLogP5.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-ethylpiperidine-1-carboxamide
CID 46044922
4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
CID 42867446
4-(2-methylphenyl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 23071923
4-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-N',N'-dimethyl-4-oxobutanehydrazide
CID 3821130
3-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1H-quinoxalin-2-one
CID 5018476
1,3-dihydroisoindol-2-yl-[2-[1-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 3803159
1,3-benzothiazol-6-yl-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 3818216
2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-6-methyl-N-phenylpyridine-3-carboxamide
CID 46044675
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 3254231
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 1430645
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 3709105
ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 5156642

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide (CID 5196870) is 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is CSc1ccc(NC(=O)N2CCC(c3nc(C)ccc3C(=O)N3Cc4ccccc4C3)CC2)cc1.
What is the InChIKey of 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
The InChIKey is GHLZGJKNGNXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-19-7-12-25(27(33)32-17-21-5-3-4-6-22(21)18-32)26(29-19)20-13-15-31(16-14-20)28(34)30-23-8-10-24(35-2)11-9-23/h3-12,20H,13-18H2,1-2H3,(H,30,34).
What are the key properties of 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide?
4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 5196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).