N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

C25H29N3OS — CID 42567900

IUPACN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccsc2)CC1
InChIInChI=1S/C25H29N3OS/c1-20-5-2-3-7-23(20)18-27-12-8-21(9-13-27)16-28(17-22-6-4-11-26-15-22)25(29)24-10-14-30-19-24/h2-7,10-11,14-15,19,21H,8-9,12-13,16-18H2,1H3
InChIKeyPGECEODTWCFZMR-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.01
Rot. Bonds7

About N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide

N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide (PubChem CID 42567900) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
PubChem CID42567900
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide
SMILESCc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccsc2)CC1
InChIInChI=1S/C25H29N3OS/c1-20-5-2-3-7-23(20)18-27-12-8-21(9-13-27)16-28(17-22-6-4-11-26-15-22)25(29)24-10-14-30-19-24/h2-7,10-11,14-15,19,21H,8-9,12-13,16-18H2,1H3
InChIKeyPGECEODTWCFZMR-UHFFFAOYSA-N
XLogP5.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide?
The IUPAC name of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide (CID 42567900) is N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide?
The canonical SMILES for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide is Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccsc2)CC1.
What is the InChIKey of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide?
The InChIKey is PGECEODTWCFZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-20-5-2-3-7-23(20)18-27-12-8-21(9-13-27)16-28(17-22-6-4-11-26-15-22)25(29)24-10-14-30-19-24/h2-7,10-11,14-15,19,21H,8-9,12-13,16-18H2,1H3.
What are the key properties of N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide?
N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)thiophene-3-carboxamide is sourced from PubChem (CID 42567900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).