N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide

C25H27N3O3S — CID 6249435

IUPACN-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n1
InChIInChI=1S/C25H27N3O3S/c1-18-7-9-22(25(30)27(2)17-20-5-3-15-31-20)24(26-18)19-11-13-28(14-12-19)23(29)10-8-21-6-4-16-32-21/h3-10,15-16,19H,11-14,17H2,1-2H3/b10-8+
InChIKeyJGECJRRSGXLOLJ-CSKARUKUSA-N
MW449.58 g/mol
LogP4.74
Rot. Bonds6

About N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide

N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 6249435) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID6249435
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n1
InChIInChI=1S/C25H27N3O3S/c1-18-7-9-22(25(30)27(2)17-20-5-3-15-31-20)24(26-18)19-11-13-28(14-12-19)23(29)10-8-21-6-4-16-32-21/h3-10,15-16,19H,11-14,17H2,1-2H3/b10-8+
InChIKeyJGECJRRSGXLOLJ-CSKARUKUSA-N
XLogP4.74
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide (CID 6249435) is N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide is Cc1ccc(C(=O)N(C)Cc2ccco2)c(C2CCN(C(=O)/C=C/c3cccs3)CC2)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is JGECJRRSGXLOLJ-CSKARUKUSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18-7-9-22(25(30)27(2)17-20-5-3-15-31-20)24(26-18)19-11-13-28(14-12-19)23(29)10-8-21-6-4-16-32-21/h3-10,15-16,19H,11-14,17H2,1-2H3/b10-8+.
What are the key properties of N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide?
N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N,6-dimethyl-2-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 6249435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).