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

C23H29FN4O3S — CID 146347030

IUPAC1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCN(CCF)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C23H29FN4O3S/c1-30-20-13-17(4-5-19(20)16-6-11-31-12-7-16)22-26-21(15-32-22)27-23(29)25-18-3-2-9-28(14-18)10-8-24/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,25,27,29)
InChIKeyUKNHYZIJIXXMJU-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.18
Rot. Bonds7

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

1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea (PubChem CID 146347030) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea
PubChem CID146347030
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea
SMILESCOc1cc(-c2nc(NC(=O)NC3CCCN(CCF)C3)cs2)ccc1C1=CCOCC1
InChIInChI=1S/C23H29FN4O3S/c1-30-20-13-17(4-5-19(20)16-6-11-31-12-7-16)22-26-21(15-32-22)27-23(29)25-18-3-2-9-28(14-18)10-8-24/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,25,27,29)
InChIKeyUKNHYZIJIXXMJU-UHFFFAOYSA-N
XLogP4.18
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea?
The IUPAC name of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea (CID 146347030) is 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea?
The canonical SMILES for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea is COc1cc(-c2nc(NC(=O)NC3CCCN(CCF)C3)cs2)ccc1C1=CCOCC1.
What is the InChIKey of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea?
The InChIKey is UKNHYZIJIXXMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-30-20-13-17(4-5-19(20)16-6-11-31-12-7-16)22-26-21(15-32-22)27-23(29)25-18-3-2-9-28(14-18)10-8-24/h4-6,13,15,18H,2-3,7-12,14H2,1H3,(H2,25,27,29).
What are the key properties of 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea?
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea has a molecular weight of 460.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methoxyphenyl]-1,3-thiazol-4-yl]-3-[1-(2-fluoroethyl)piperidin-3-yl]urea is sourced from PubChem (CID 146347030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).