4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine

C16H17ClF3N3OS — CID 130254029

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine
SMILESCO[C@H]1CCCN(c2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3N3OS/c1-24-10-3-2-6-23(8-10)14-13(22-15(21)25-14)9-4-5-12(17)11(7-9)16(18,19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H2,21,22)/t10-/m0/s1
InChIKeyMDQUQCNSAJYQDJ-JTQLQIEISA-N
MW391.85 g/mol
LogP4.68
Rot. Bonds3

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine

4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine (PubChem CID 130254029) has the molecular formula C16H17ClF3N3OS and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine
PubChem CID130254029
Molecular FormulaC16H17ClF3N3OS
Molecular Weight391.85 g/mol
Exact Mass391.07
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine
SMILESCO[C@H]1CCCN(c2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3N3OS/c1-24-10-3-2-6-23(8-10)14-13(22-15(21)25-14)9-4-5-12(17)11(7-9)16(18,19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H2,21,22)/t10-/m0/s1
InChIKeyMDQUQCNSAJYQDJ-JTQLQIEISA-N
XLogP4.68
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.68
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-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine (CID 130254029) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine is CO[C@H]1CCCN(c2sc(N)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine?
The InChIKey is MDQUQCNSAJYQDJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClF3N3OS/c1-24-10-3-2-6-23(8-10)14-13(22-15(21)25-14)9-4-5-12(17)11(7-9)16(18,19)20/h4-5,7,10H,2-3,6,8H2,1H3,(H2,21,22)/t10-/m0/s1.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine has a molecular weight of 391.85 g/mol, XLogP of 4.68, 3 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-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 130254029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).