1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea

C16H15ClF2N4O3S — CID 134347572

IUPAC1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1cc(F)c(C2CC(=O)NCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C16H15ClF2N4O3S/c1-26-7-2-9(18)14(10(19)3-7)8-4-13(24)20-5-11(8)22-15(25)23-16-21-6-12(17)27-16/h2-3,6,8,11H,4-5H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyCKSCHWZVCTWGJJ-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.88
Rot. Bonds4

About 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea

1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (PubChem CID 134347572) has the molecular formula C16H15ClF2N4O3S and a molecular weight of 416.84 g/mol. Its IUPAC name is 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
PubChem CID134347572
Molecular FormulaC16H15ClF2N4O3S
Molecular Weight416.84 g/mol
Exact Mass416.05
IUPAC Name1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea
SMILESCOc1cc(F)c(C2CC(=O)NCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C16H15ClF2N4O3S/c1-26-7-2-9(18)14(10(19)3-7)8-4-13(24)20-5-11(8)22-15(25)23-16-21-6-12(17)27-16/h2-3,6,8,11H,4-5H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyCKSCHWZVCTWGJJ-UHFFFAOYSA-N
XLogP2.88
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea (CID 134347572) is 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is COc1cc(F)c(C2CC(=O)NCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1.
What is the InChIKey of 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
The InChIKey is CKSCHWZVCTWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O3S/c1-26-7-2-9(18)14(10(19)3-7)8-4-13(24)20-5-11(8)22-15(25)23-16-21-6-12(17)27-16/h2-3,6,8,11H,4-5H2,1H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea?
1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea has a molecular weight of 416.84 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-thiazol-2-yl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]urea is sourced from PubChem (CID 134347572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).