1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine

C17H20Cl3N3S — CID 118190161

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H20Cl3N3S/c1-22(10-12-2-3-15(18)16(19)8-12)13-4-6-23(7-5-13)11-14-9-21-17(20)24-14/h2-3,8-9,13H,4-7,10-11H2,1H3
InChIKeyUPFXYVVPTDSEQH-UHFFFAOYSA-N
MW404.79 g/mol
LogP5.20
Rot. Bonds5

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine (PubChem CID 118190161) has the molecular formula C17H20Cl3N3S and a molecular weight of 404.79 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine
PubChem CID118190161
Molecular FormulaC17H20Cl3N3S
Molecular Weight404.79 g/mol
Exact Mass403.04
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C17H20Cl3N3S/c1-22(10-12-2-3-15(18)16(19)8-12)13-4-6-23(7-5-13)11-14-9-21-17(20)24-14/h2-3,8-9,13H,4-7,10-11H2,1H3
InChIKeyUPFXYVVPTDSEQH-UHFFFAOYSA-N
XLogP5.20
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.79
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine (CID 118190161) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine is CN(Cc1ccc(Cl)c(Cl)c1)C1CCN(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine?
The InChIKey is UPFXYVVPTDSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl3N3S/c1-22(10-12-2-3-15(18)16(19)8-12)13-4-6-23(7-5-13)11-14-9-21-17(20)24-14/h2-3,8-9,13H,4-7,10-11H2,1H3.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine has a molecular weight of 404.79 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-[(3,4-dichlorophenyl)methyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118190161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).