1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

C13H19F3N4OS — CID 136512592

IUPAC1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESO=C(NCCC1CCN(CC(F)(F)F)CC1)Nc1nccs1
InChIInChI=1S/C13H19F3N4OS/c14-13(15,16)9-20-6-2-10(3-7-20)1-4-17-11(21)19-12-18-5-8-22-12/h5,8,10H,1-4,6-7,9H2,(H2,17,18,19,21)
InChIKeyVWCQUNCXPGZRGG-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.93
Rot. Bonds5

About 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (PubChem CID 136512592) has the molecular formula C13H19F3N4OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
PubChem CID136512592
Molecular FormulaC13H19F3N4OS
Molecular Weight336.38 g/mol
Exact Mass336.12
IUPAC Name1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESO=C(NCCC1CCN(CC(F)(F)F)CC1)Nc1nccs1
InChIInChI=1S/C13H19F3N4OS/c14-13(15,16)9-20-6-2-10(3-7-20)1-4-17-11(21)19-12-18-5-8-22-12/h5,8,10H,1-4,6-7,9H2,(H2,17,18,19,21)
InChIKeyVWCQUNCXPGZRGG-UHFFFAOYSA-N
XLogP2.93
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (CID 136512592) is 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is O=C(NCCC1CCN(CC(F)(F)F)CC1)Nc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The InChIKey is VWCQUNCXPGZRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS/c14-13(15,16)9-20-6-2-10(3-7-20)1-4-17-11(21)19-12-18-5-8-22-12/h5,8,10H,1-4,6-7,9H2,(H2,17,18,19,21).
What are the key properties of 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea has a molecular weight of 336.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 136512592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).