N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide

C25H29N5O2S — CID 4994763

IUPACN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)C=Cc3cccs3)CC2)n1
InChIInChI=1S/C25H29N5O2S/c1-19-5-7-22(25(32)27-11-3-13-29-16-12-26-18-29)24(28-19)20-9-14-30(15-10-20)23(31)8-6-21-4-2-17-33-21/h2,4-8,12,16-18,20H,3,9-11,13-15H2,1H3,(H,27,32)
InChIKeySAGDKNMTGWBOBS-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.89
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 4994763) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID4994763
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)C=Cc3cccs3)CC2)n1
InChIInChI=1S/C25H29N5O2S/c1-19-5-7-22(25(32)27-11-3-13-29-16-12-26-18-29)24(28-19)20-9-14-30(15-10-20)23(31)8-6-21-4-2-17-33-21/h2,4-8,12,16-18,20H,3,9-11,13-15H2,1H3,(H,27,32)
InChIKeySAGDKNMTGWBOBS-UHFFFAOYSA-N
XLogP3.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-(2-thiophen-2-ylethyl)-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3804895
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
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
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(pent-3-enoylamino)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3310878
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(4-methylsulfanylphenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3789960
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-[2-(1-methylindol-3-yl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 5010235
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(2-methyl-5-nitrobenzoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 3787919
2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 3804624
2-[1-[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-6-methylpyridine-3-carboxamide
CID 74229207
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
(E)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90493176

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide (CID 4994763) is N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)NCCCn2ccnc2)c(C2CCN(C(=O)C=Cc3cccs3)CC2)n1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is SAGDKNMTGWBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-19-5-7-22(25(32)27-11-3-13-29-16-12-26-18-29)24(28-19)20-9-14-30(15-10-20)23(31)8-6-21-4-2-17-33-21/h2,4-8,12,16-18,20H,3,9-11,13-15H2,1H3,(H,27,32).
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-methyl-2-[1-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 3.89, 8 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-(3-thiophen-2-ylprop-2-enoyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 4994763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).