1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

C13H20F2N4OS — CID 56826174

IUPAC1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncsc1CNC(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H20F2N4OS/c1-9-11(21-8-17-9)6-16-13(20)18-10-2-4-19(5-3-10)7-12(14)15/h8,10,12H,2-7H2,1H3,(H2,16,18,20)
InChIKeyPAKXBVQZBKYVNC-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.98
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 56826174) has the molecular formula C13H20F2N4OS and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID56826174
Molecular FormulaC13H20F2N4OS
Molecular Weight318.39 g/mol
Exact Mass318.13
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncsc1CNC(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C13H20F2N4OS/c1-9-11(21-8-17-9)6-16-13(20)18-10-2-4-19(5-3-10)7-12(14)15/h8,10,12H,2-7H2,1H3,(H2,16,18,20)
InChIKeyPAKXBVQZBKYVNC-UHFFFAOYSA-N
XLogP1.98
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea (CID 56826174) is 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncsc1CNC(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is PAKXBVQZBKYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4OS/c1-9-11(21-8-17-9)6-16-13(20)18-10-2-4-19(5-3-10)7-12(14)15/h8,10,12H,2-7H2,1H3,(H2,16,18,20).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 318.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 56826174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).