N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

C21H27N3OS — CID 75451571

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCN1CCC(C)(CNC(=O)c2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3OS/c1-21(9-12-24(2)13-10-21)16-23-20(25)18-5-7-19(8-6-18)26-15-17-4-3-11-22-14-17/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H,23,25)
InChIKeyMCEMIXHLDCPEHR-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.84
Rot. Bonds6

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide

N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (PubChem CID 75451571) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
PubChem CID75451571
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide
SMILESCN1CCC(C)(CNC(=O)c2ccc(SCc3cccnc3)cc2)CC1
InChIInChI=1S/C21H27N3OS/c1-21(9-12-24(2)13-10-21)16-23-20(25)18-5-7-19(8-6-18)26-15-17-4-3-11-22-14-17/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H,23,25)
InChIKeyMCEMIXHLDCPEHR-UHFFFAOYSA-N
XLogP3.84
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide (CID 75451571) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is CN1CCC(C)(CNC(=O)c2ccc(SCc3cccnc3)cc2)CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
The InChIKey is MCEMIXHLDCPEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-21(9-12-24(2)13-10-21)16-23-20(25)18-5-7-19(8-6-18)26-15-17-4-3-11-22-14-17/h3-8,11,14H,9-10,12-13,15-16H2,1-2H3,(H,23,25).
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide has a molecular weight of 369.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(pyridin-3-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 75451571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).