4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

C18H21ClF3N3OS — CID 118619649

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOC1(C)CCCN(Cc2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21ClF3N3OS/c1-17(26-2)6-3-7-25(10-17)9-14-15(24-16(23)27-14)11-4-5-13(19)12(8-11)18(20,21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,23,24)
InChIKeyNDTMRCLAMOKSRH-UHFFFAOYSA-N
MW419.90 g/mol
LogP5.07
Rot. Bonds4

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 118619649) has the molecular formula C18H21ClF3N3OS and a molecular weight of 419.90 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
PubChem CID118619649
Molecular FormulaC18H21ClF3N3OS
Molecular Weight419.90 g/mol
Exact Mass419.10
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
SMILESCOC1(C)CCCN(Cc2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21ClF3N3OS/c1-17(26-2)6-3-7-25(10-17)9-14-15(24-16(23)27-14)11-4-5-13(19)12(8-11)18(20,21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,23,24)
InChIKeyNDTMRCLAMOKSRH-UHFFFAOYSA-N
XLogP5.07
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine (CID 118619649) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine is COC1(C)CCCN(Cc2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is NDTMRCLAMOKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3OS/c1-17(26-2)6-3-7-25(10-17)9-14-15(24-16(23)27-14)11-4-5-13(19)12(8-11)18(20,21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H2,23,24).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 419.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 118619649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).