3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C19H30F2N4O2S — CID 67522983

IUPAC3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(=O)C(CCN1CCC(F)(F)CC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIInChI=1S/C19H30F2N4O2S/c1-13(2)17-22-15(12-28-17)11-24(4)18(27)23-16(14(3)26)5-8-25-9-6-19(20,21)7-10-25/h12-13,16H,5-11H2,1-4H3,(H,23,27)
InChIKeyPQSBFVQTRVUNPX-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.49
Rot. Bonds8

About 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 67522983) has the molecular formula C19H30F2N4O2S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID67522983
Molecular FormulaC19H30F2N4O2S
Molecular Weight416.54 g/mol
Exact Mass416.21
IUPAC Name3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(=O)C(CCN1CCC(F)(F)CC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIInChI=1S/C19H30F2N4O2S/c1-13(2)17-22-15(12-28-17)11-24(4)18(27)23-16(14(3)26)5-8-25-9-6-19(20,21)7-10-25/h12-13,16H,5-11H2,1-4H3,(H,23,27)
InChIKeyPQSBFVQTRVUNPX-UHFFFAOYSA-N
XLogP3.49
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 67522983) is 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is CC(=O)C(CCN1CCC(F)(F)CC1)NC(=O)N(C)Cc1csc(C(C)C)n1.
What is the InChIKey of 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is PQSBFVQTRVUNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4O2S/c1-13(2)17-22-15(12-28-17)11-24(4)18(27)23-16(14(3)26)5-8-25-9-6-19(20,21)7-10-25/h12-13,16H,5-11H2,1-4H3,(H,23,27).
What are the key properties of 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 416.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-difluoropiperidin-1-yl)-4-oxopentan-3-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 67522983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).