piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

C18H20F3N3O4S — CID 10094266

IUPACpiperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1-c1nccs1)OCC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O2S.C2HF3O2/c20-16(21-11-12-5-7-17-8-6-12)19-14-4-2-1-3-13(14)15-18-9-10-22-15;3-2(4,5)1(6)7/h1-4,9-10,12,17H,5-8,11H2,(H,19,20);(H,6,7)
InChIKeyUYQHXFSCJXUHDX-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.99
Rot. Bonds4

About piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid

piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 10094266) has the molecular formula C18H20F3N3O4S and a molecular weight of 431.44 g/mol. Its IUPAC name is piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepiperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID10094266
Molecular FormulaC18H20F3N3O4S
Molecular Weight431.44 g/mol
Exact Mass431.11
IUPAC Namepiperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccccc1-c1nccs1)OCC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O2S.C2HF3O2/c20-16(21-11-12-5-7-17-8-6-12)19-14-4-2-1-3-13(14)15-18-9-10-22-15;3-2(4,5)1(6)7/h1-4,9-10,12,17H,5-8,11H2,(H,19,20);(H,6,7)
InChIKeyUYQHXFSCJXUHDX-UHFFFAOYSA-N
XLogP3.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid (CID 10094266) is piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is O=C(Nc1ccccc1-c1nccs1)OCC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is UYQHXFSCJXUHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S.C2HF3O2/c20-16(21-11-12-5-7-17-8-6-12)19-14-4-2-1-3-13(14)15-18-9-10-22-15;3-2(4,5)1(6)7/h1-4,9-10,12,17H,5-8,11H2,(H,19,20);(H,6,7).
What are the key properties of piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid?
piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 431.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl N-[2-(1,3-thiazol-2-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10094266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).