[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate

C29H36N6O3S — CID 11478380

IUPAC[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(CSc4ncc[nH]4)CC3)nc2)cc1
InChIInChI=1S/C29H36N6O3S/c1-21-4-2-3-15-35(21)19-22-5-7-24(8-6-22)27(36)33-25-9-10-26(32-18-25)38-29(37)34-16-11-23(12-17-34)20-39-28-30-13-14-31-28/h5-10,13-14,18,21,23H,2-4,11-12,15-17,19-20H2,1H3,(H,30,31)(H,33,36)
InChIKeyHNJGJQGXOWCLGO-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.43
Rot. Bonds8

About [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate

[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 11478380) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID11478380
Molecular FormulaC29H36N6O3S
Molecular Weight548.71 g/mol
Exact Mass548.26
IUPAC Name[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(CSc4ncc[nH]4)CC3)nc2)cc1
InChIInChI=1S/C29H36N6O3S/c1-21-4-2-3-15-35(21)19-22-5-7-24(8-6-22)27(36)33-25-9-10-26(32-18-25)38-29(37)34-16-11-23(12-17-34)20-39-28-30-13-14-31-28/h5-10,13-14,18,21,23H,2-4,11-12,15-17,19-20H2,1H3,(H,30,31)(H,33,36)
InChIKeyHNJGJQGXOWCLGO-UHFFFAOYSA-N
XLogP5.43
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 11353251
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylpiperidine-1-carboxylate
CID 11296532
N-(3-acetylphenyl)-4-[(2-methylpyrrolidin-1-yl)methyl]benzamide
CID 50980549
N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55869873
[5-[[4-[(3-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1-methylimidazol-2-yl)sulfanylpiperidine-1-carboxylate;4-(1-methyltetrazol-5-yl)sulfanylpiperidine-1-carboxylic acid
CID 160788605
4-[(2-methylpyrrolidin-1-yl)methyl]-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
CID 50983263
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
2-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119946474
2-methoxy-5-[[(2S)-2-methylpiperidin-1-yl]methyl]pyridine
CID 95789080
4-[[4-[(2-methylpiperidin-1-yl)methyl]anilino]methyl]benzoic acid
CID 122029492
1-methyl-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-6-oxopyridazine-3-carboxamide
CID 94806275
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 119844949

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate (CID 11478380) is [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate is CC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCC(CSc4ncc[nH]4)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is HNJGJQGXOWCLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-21-4-2-3-15-35(21)19-22-5-7-24(8-6-22)27(36)33-25-9-10-26(32-18-25)38-29(37)34-16-11-23(12-17-34)20-39-28-30-13-14-31-28/h5-10,13-14,18,21,23H,2-4,11-12,15-17,19-20H2,1H3,(H,30,31)(H,33,36).
What are the key properties of [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate?
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 548.71 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11478380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).