1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea

C21H24F2N4O3S — CID 146347059

IUPAC1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CNCC(F)(F)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H24F2N4O3S/c1-29-17-8-14(2-3-16(17)13-4-6-30-7-5-13)19-26-18(11-31-19)27-20(28)25-15-9-21(22,23)12-24-10-15/h2-4,8,11,15,24H,5-7,9-10,12H2,1H3,(H2,25,27,28)
InChIKeyWSKFRUZCEGZWAX-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.74
Rot. Bonds5

About 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea

1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea (PubChem CID 146347059) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
PubChem CID146347059
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CNCC(F)(F)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C21H24F2N4O3S/c1-29-17-8-14(2-3-16(17)13-4-6-30-7-5-13)19-26-18(11-31-19)27-20(28)25-15-9-21(22,23)12-24-10-15/h2-4,8,11,15,24H,5-7,9-10,12H2,1H3,(H2,25,27,28)
InChIKeyWSKFRUZCEGZWAX-UHFFFAOYSA-N
XLogP3.74
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
The IUPAC name of 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea (CID 146347059) is 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea.
What is the SMILES notation for 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
The canonical SMILES for 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea is COc1cc(-c2nc(NC(=O)NC3CNCC(F)(F)C3)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
The InChIKey is WSKFRUZCEGZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-29-17-8-14(2-3-16(17)13-4-6-30-7-5-13)19-26-18(11-31-19)27-20(28)25-15-9-21(22,23)12-24-10-15/h2-4,8,11,15,24H,5-7,9-10,12H2,1H3,(H2,25,27,28).
What are the key properties of 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea has a molecular weight of 450.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-difluoropiperidin-3-yl)-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea is sourced from PubChem (CID 146347059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).