3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one

C18H18F2N6O2S — CID 126897922

IUPAC3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one
SMILESCc1nnsc1C(=O)N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C18H18F2N6O2S/c1-11-16(29-23-22-11)18(28)25-6-4-24(5-7-25)12-2-3-13-14(8-12)21-10-26(17(13)27)9-15(19)20/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyYCHXSCNCORHVFL-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.78
Rot. Bonds4

About 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one (PubChem CID 126897922) has the molecular formula C18H18F2N6O2S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one
PubChem CID126897922
Molecular FormulaC18H18F2N6O2S
Molecular Weight420.45 g/mol
Exact Mass420.12
IUPAC Name3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one
SMILESCc1nnsc1C(=O)N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1
InChIInChI=1S/C18H18F2N6O2S/c1-11-16(29-23-22-11)18(28)25-6-4-24(5-7-25)12-2-3-13-14(8-12)21-10-26(17(13)27)9-15(19)20/h2-3,8,10,15H,4-7,9H2,1H3
InChIKeyYCHXSCNCORHVFL-UHFFFAOYSA-N
XLogP1.78
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898251
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-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898131
3-(2,2-difluoroethyl)-7-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]quinazolin-4-one
CID 126898025
(4-methylthiadiazol-5-yl)-(4-quinazolin-6-ylpiperazin-1-yl)methanone
CID 126894138
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
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
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
3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898034

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one (CID 126897922) is 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one is Cc1nnsc1C(=O)N1CCN(c2ccc3c(=O)n(CC(F)F)cnc3c2)CC1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one?
The InChIKey is YCHXSCNCORHVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2S/c1-11-16(29-23-22-11)18(28)25-6-4-24(5-7-25)12-2-3-13-14(8-12)21-10-26(17(13)27)9-15(19)20/h2-3,8,10,15H,4-7,9H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one has a molecular weight of 420.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126897922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).