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

C23H28F2N4O3S — CID 146347124

IUPAC1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCN(CC(F)F)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C23H28F2N4O3S/c1-31-19-11-16(4-5-18(19)15-6-9-32-10-7-15)22-27-21(14-33-22)28-23(30)26-17-3-2-8-29(12-17)13-20(24)25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,26,28,30)
InChIKeyYFYSLDPUFBSPKB-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.47
Rot. Bonds7

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

1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea (PubChem CID 146347124) has the molecular formula C23H28F2N4O3S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
PubChem CID146347124
Molecular FormulaC23H28F2N4O3S
Molecular Weight478.57 g/mol
Exact Mass478.19
IUPAC Name1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCN(CC(F)F)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C23H28F2N4O3S/c1-31-19-11-16(4-5-18(19)15-6-9-32-10-7-15)22-27-21(14-33-22)28-23(30)26-17-3-2-8-29(12-17)13-20(24)25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,26,28,30)
InChIKeyYFYSLDPUFBSPKB-UHFFFAOYSA-N
XLogP4.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)piperidin-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-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea (CID 146347124) is 1-[1-(2,2-difluoroethyl)piperidin-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-[1-(2,2-difluoroethyl)piperidin-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-[1-(2,2-difluoroethyl)piperidin-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)NC3CCCN(CC(F)F)C3)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
The InChIKey is YFYSLDPUFBSPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O3S/c1-31-19-11-16(4-5-18(19)15-6-9-32-10-7-15)22-27-21(14-33-22)28-23(30)26-17-3-2-8-29(12-17)13-20(24)25/h4-6,11,14,17,20H,2-3,7-10,12-13H2,1H3,(H2,26,28,30).
What are the key properties of 1-[1-(2,2-difluoroethyl)piperidin-3-yl]-3-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]urea?
1-[1-(2,2-difluoroethyl)piperidin-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 478.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)piperidin-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 146347124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).