N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

C18H24ClN3S2 — CID 118190164

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
SMILESCSc1ncc(CN2CCC(N(C)Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H24ClN3S2/c1-21(12-14-4-3-5-15(19)10-14)16-6-8-22(9-7-16)13-17-11-20-18(23-2)24-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3
InChIKeyJBXWVTPWGIBWLY-UHFFFAOYSA-N
MW382.00 g/mol
LogP4.61
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (PubChem CID 118190164) has the molecular formula C18H24ClN3S2 and a molecular weight of 382.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
PubChem CID118190164
Molecular FormulaC18H24ClN3S2
Molecular Weight382.00 g/mol
Exact Mass381.11
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
SMILESCSc1ncc(CN2CCC(N(C)Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H24ClN3S2/c1-21(12-14-4-3-5-15(19)10-14)16-6-8-22(9-7-16)13-17-11-20-18(23-2)24-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3
InChIKeyJBXWVTPWGIBWLY-UHFFFAOYSA-N
XLogP4.61
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.00
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (CID 118190164) is N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is CSc1ncc(CN2CCC(N(C)Cc3cccc(Cl)c3)CC2)s1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The InChIKey is JBXWVTPWGIBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3S2/c1-21(12-14-4-3-5-15(19)10-14)16-6-8-22(9-7-16)13-17-11-20-18(23-2)24-17/h3-5,10-11,16H,6-9,12-13H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine has a molecular weight of 382.00 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 118190164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).