[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate

C20H24F3N3O5S — CID 159079798

IUPAC[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate
SMILESCOCc1csc(-c2ccccc2NC(=O)O)n1.O=C(OCC1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12N2O3S.C8H12F3NO2/c1-17-6-8-7-18-11(13-8)9-4-2-3-5-10(9)14-12(15)16;9-8(10,11)7(13)14-5-6-1-3-12-4-2-6/h2-5,7,14H,6H2,1H3,(H,15,16);6,12H,1-5H2
InChIKeyKASCYUUHJKWAQP-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.14
Rot. Bonds6

About [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate

[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate (PubChem CID 159079798) has the molecular formula C20H24F3N3O5S and a molecular weight of 475.49 g/mol. Its IUPAC name is [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate
PubChem CID159079798
Molecular FormulaC20H24F3N3O5S
Molecular Weight475.49 g/mol
Exact Mass475.14
IUPAC Name[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate
SMILESCOCc1csc(-c2ccccc2NC(=O)O)n1.O=C(OCC1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12N2O3S.C8H12F3NO2/c1-17-6-8-7-18-11(13-8)9-4-2-3-5-10(9)14-12(15)16;9-8(10,11)7(13)14-5-6-1-3-12-4-2-6/h2-5,7,14H,6H2,1H3,(H,15,16);6,12H,1-5H2
InChIKeyKASCYUUHJKWAQP-UHFFFAOYSA-N
XLogP4.14
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate (CID 159079798) is [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate is COCc1csc(-c2ccccc2NC(=O)O)n1.O=C(OCC1CCNCC1)C(F)(F)F.
What is the InChIKey of [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate?
The InChIKey is KASCYUUHJKWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S.C8H12F3NO2/c1-17-6-8-7-18-11(13-8)9-4-2-3-5-10(9)14-12(15)16;9-8(10,11)7(13)14-5-6-1-3-12-4-2-6/h2-5,7,14H,6H2,1H3,(H,15,16);6,12H,1-5H2.
What are the key properties of [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate?
[2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate has a molecular weight of 475.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]carbamic acid;piperidin-4-ylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 159079798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).