N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine

C24H26ClN3S — CID 56668889

IUPACN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine
SMILESCSc1ccc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H26ClN3S/c1-29-23-10-8-22(9-11-23)28-15-12-21(13-16-28)27-24(19-3-2-14-26-17-19)18-4-6-20(25)7-5-18/h2-11,14,17,21,24,27H,12-13,15-16H2,1H3
InChIKeyIKJFKYHRADSSHV-UHFFFAOYSA-N
MW424.01 g/mol
LogP5.80
Rot. Bonds6

About N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine

N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine (PubChem CID 56668889) has the molecular formula C24H26ClN3S and a molecular weight of 424.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine
PubChem CID56668889
Molecular FormulaC24H26ClN3S
Molecular Weight424.01 g/mol
Exact Mass423.15
IUPAC NameN-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine
SMILESCSc1ccc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H26ClN3S/c1-29-23-10-8-22(9-11-23)28-15-12-21(13-16-28)27-24(19-3-2-14-26-17-19)18-4-6-20(25)7-5-18/h2-11,14,17,21,24,27H,12-13,15-16H2,1H3
InChIKeyIKJFKYHRADSSHV-UHFFFAOYSA-N
XLogP5.80
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine (CID 56668889) is N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine is CSc1ccc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine?
The InChIKey is IKJFKYHRADSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3S/c1-29-23-10-8-22(9-11-23)28-15-12-21(13-16-28)27-24(19-3-2-14-26-17-19)18-4-6-20(25)7-5-18/h2-11,14,17,21,24,27H,12-13,15-16H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine?
N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine has a molecular weight of 424.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-pyridin-3-ylmethyl]-1-(4-methylsulfanylphenyl)piperidin-4-amine is sourced from PubChem (CID 56668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).