N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

C27H33N5O2S — CID 3789960

IUPACN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C)ccc3C(=O)NCCCn3ccnc3)CC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-20-4-9-24(27(34)29-12-3-14-31-17-13-28-19-31)26(30-20)22-10-15-32(16-11-22)25(33)18-21-5-7-23(35-2)8-6-21/h4-9,13,17,19,22H,3,10-12,14-16,18H2,1-2H3,(H,29,34)
InChIKeyPFAKVUCVFLGPIS-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.08
Rot. Bonds9

About N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 3789960) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID3789960
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCSc1ccc(CC(=O)N2CCC(c3nc(C)ccc3C(=O)NCCCn3ccnc3)CC2)cc1
InChIInChI=1S/C27H33N5O2S/c1-20-4-9-24(27(34)29-12-3-14-31-17-13-28-19-31)26(30-20)22-10-15-32(16-11-22)25(33)18-21-5-7-23(35-2)8-6-21/h4-9,13,17,19,22H,3,10-12,14-16,18H2,1-2H3,(H,29,34)
InChIKeyPFAKVUCVFLGPIS-UHFFFAOYSA-N
XLogP4.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 5010235
6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]-N-(2-propoxyethyl)pyridine-3-carboxamide
CID 3761621
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(pent-3-enoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3310878
2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3596851
2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3470783
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3804624
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 4994763
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(2-methyl-5-nitrobenzoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3787919
2-[1-[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 74229207
N-(2-methoxyethyl)-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868008
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 6177910
N-[(4-fluorophenyl)methyl]-6-methyl-2-[1-(2-phenylacetyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42868042

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide (CID 3789960) is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is CSc1ccc(CC(=O)N2CCC(c3nc(C)ccc3C(=O)NCCCn3ccnc3)CC2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is PFAKVUCVFLGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-20-4-9-24(27(34)29-12-3-14-31-17-13-28-19-31)26(30-20)22-10-15-32(16-11-22)25(33)18-21-5-7-23(35-2)8-6-21/h4-9,13,17,19,22H,3,10-12,14-16,18H2,1-2H3,(H,29,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 491.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3789960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).