3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one

C18H19F2N5OS — CID 126898251

IUPAC3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
SMILESCc1csc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)n1
InChIInChI=1S/C18H19F2N5OS/c1-12-10-27-18(22-12)24-6-4-23(5-7-24)13-2-3-14-15(8-13)21-11-25(17(14)26)9-16(19)20/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyXFHGXVCJMYVTRT-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.75
Rot. Bonds4

About 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126898251) has the molecular formula C18H19F2N5OS and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
PubChem CID126898251
Molecular FormulaC18H19F2N5OS
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
SMILESCc1csc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)n1
InChIInChI=1S/C18H19F2N5OS/c1-12-10-27-18(22-12)24-6-4-23(5-7-24)13-2-3-14-15(8-13)21-11-25(17(14)26)9-16(19)20/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyXFHGXVCJMYVTRT-UHFFFAOYSA-N
XLogP2.75
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897922
3-(2,2-difluoroethyl)-7-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]quinazolin-4-one
CID 126897925
3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
3-(2,2-difluoroethyl)-7-[4-[6-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]quinazolin-4-one
CID 126898039
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
3-(2,2-difluoroethyl)-7-[4-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-(2,2-difluoroethyl)-7-(4-morpholin-4-ylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126897980
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-[4-[3-(2,2-difluoroethyl)-4-oxoquinazolin-7-yl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 126897983

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one (CID 126898251) is 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one is Cc1csc(N2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)n1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is XFHGXVCJMYVTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5OS/c1-12-10-27-18(22-12)24-6-4-23(5-7-24)13-2-3-14-15(8-13)21-11-25(17(14)26)9-16(19)20/h2-3,8,10-11,16H,4-7,9H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 391.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).