(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C25H34N4OS — CID 31018641

IUPAC(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)/C=C/c3cccs3)CC2)CC1
InChIInChI=1S/C25H34N4OS/c1-27-14-10-23(11-15-27)28-16-8-22(9-17-28)20-29(19-21-6-12-26-13-7-21)25(30)5-4-24-3-2-18-31-24/h2-7,12-13,18,22-23H,8-11,14-17,19-20H2,1H3/b5-4+
InChIKeySZYSPHXJQSDWKP-SNAWJCMRSA-N
MW438.64 g/mol
LogP3.99
Rot. Bonds7

About (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 31018641) has the molecular formula C25H34N4OS and a molecular weight of 438.64 g/mol. Its IUPAC name is (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID31018641
Molecular FormulaC25H34N4OS
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Name(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
SMILESCN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)/C=C/c3cccs3)CC2)CC1
InChIInChI=1S/C25H34N4OS/c1-27-14-10-23(11-15-27)28-16-8-22(9-17-28)20-29(19-21-6-12-26-13-7-21)25(30)5-4-24-3-2-18-31-24/h2-7,12-13,18,22-23H,8-11,14-17,19-20H2,1H3/b5-4+
InChIKeySZYSPHXJQSDWKP-SNAWJCMRSA-N
XLogP3.99
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 53.99
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 (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 31018641) is (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is CN1CCC(N2CCC(CN(Cc3ccncc3)C(=O)/C=C/c3cccs3)CC2)CC1.
What is the InChIKey of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SZYSPHXJQSDWKP-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H34N4OS/c1-27-14-10-23(11-15-27)28-16-8-22(9-17-28)20-29(19-21-6-12-26-13-7-21)25(30)5-4-24-3-2-18-31-24/h2-7,12-13,18,22-23H,8-11,14-17,19-20H2,1H3/b5-4+.
What are the key properties of (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 438.64 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 31018641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).