[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C19H18F2N6O2S — CID 30860220

IUPAC[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H18F2N6O2S/c20-17(21)29-14-4-2-13(3-5-14)24-19-25-15(12-30-19)16(28)26-8-10-27(11-9-26)18-22-6-1-7-23-18/h1-7,12,17H,8-11H2,(H,24,25)
InChIKeyXOHHBZUDBBSXCT-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.24
Rot. Bonds6

About [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 30860220) has the molecular formula C19H18F2N6O2S and a molecular weight of 432.46 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID30860220
Molecular FormulaC19H18F2N6O2S
Molecular Weight432.46 g/mol
Exact Mass432.12
IUPAC Name[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H18F2N6O2S/c20-17(21)29-14-4-2-13(3-5-14)24-19-25-15(12-30-19)16(28)26-8-10-27(11-9-26)18-22-6-1-7-23-18/h1-7,12,17H,8-11H2,(H,24,25)
InChIKeyXOHHBZUDBBSXCT-UHFFFAOYSA-N
XLogP3.24
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 30860220) is [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1csc(Nc2ccc(OC(F)F)cc2)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XOHHBZUDBBSXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6O2S/c20-17(21)29-14-4-2-13(3-5-14)24-19-25-15(12-30-19)16(28)26-8-10-27(11-9-26)18-22-6-1-7-23-18/h1-7,12,17H,8-11H2,(H,24,25).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 432.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 30860220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).