N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

C18H23Cl2N3S2 — CID 118190201

IUPACN-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
SMILESCSc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)s1
InChIInChI=1S/C18H23Cl2N3S2/c1-22(12-15-16(19)4-3-5-17(15)20)13-6-8-23(9-7-13)11-14-10-21-18(24-2)25-14/h3-5,10,13H,6-9,11-12H2,1-2H3
InChIKeyRTFNGEGPJXAVLW-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.27
Rot. Bonds6

About N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (PubChem CID 118190201) has the molecular formula C18H23Cl2N3S2 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
PubChem CID118190201
Molecular FormulaC18H23Cl2N3S2
Molecular Weight416.44 g/mol
Exact Mass415.07
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
SMILESCSc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)s1
InChIInChI=1S/C18H23Cl2N3S2/c1-22(12-15-16(19)4-3-5-17(15)20)13-6-8-23(9-7-13)11-14-10-21-18(24-2)25-14/h3-5,10,13H,6-9,11-12H2,1-2H3
InChIKeyRTFNGEGPJXAVLW-UHFFFAOYSA-N
XLogP5.27
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.27
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-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine (CID 118190201) is N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is CSc1ncc(CN2CCC(N(C)Cc3c(Cl)cccc3Cl)CC2)s1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
The InChIKey is RTFNGEGPJXAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3S2/c1-22(12-15-16(19)4-3-5-17(15)20)13-6-8-23(9-7-13)11-14-10-21-18(24-2)25-14/h3-5,10,13H,6-9,11-12H2,1-2H3.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine?
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine has a molecular weight of 416.44 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 118190201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).