3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one

C17H17F2N5OS — CID 126950199

IUPAC3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCc1nnc(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)s1
InChIInChI=1S/C17H17F2N5OS/c1-10-21-22-17(26-10)23-8-4-7-13(23)15-20-12-6-3-2-5-11(12)16(25)24(15)9-14(18)19/h2-3,5-6,13-14H,4,7-9H2,1H3
InChIKeyVVDZILDKWATDIA-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.16
Rot. Bonds4

About 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one (PubChem CID 126950199) has the molecular formula C17H17F2N5OS and a molecular weight of 377.42 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
PubChem CID126950199
Molecular FormulaC17H17F2N5OS
Molecular Weight377.42 g/mol
Exact Mass377.11
IUPAC Name3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one
SMILESCc1nnc(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)s1
InChIInChI=1S/C17H17F2N5OS/c1-10-21-22-17(26-10)23-8-4-7-13(23)15-20-12-6-3-2-5-11(12)16(25)24(15)9-14(18)19/h2-3,5-6,13-14H,4,7-9H2,1H3
InChIKeyVVDZILDKWATDIA-UHFFFAOYSA-N
XLogP3.16
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxoquinazolin-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 977572
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 2945668
N-(5-butyl-1,3,4-thiadiazol-2-yl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24982984
4(3H)-Quinazolinone, 3-(5-isopropyl-1,3,4-thiadiazolyl)-2-methyl-
CID 63712
2-(3-Butyl-4-oxo-3,4-dihydro-quinazolin-2-ylsulfanyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-acetamide
CID 648743
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-oxoquinazolin-3(4H)-yl)acetamide
CID 2219288
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 2547932
2-(4-oxoquinazolin-3-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4882048
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8440342
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24817903
4(3H)-Quinazolinone, 3-(5-(1-methylethyl)-1,3,4-thiadiazol-2-yl)-2-phenyl-
CID 63494
4(3H)-Quinazolinone, 3-(5-((diethylamino)methyl)-1,3,4-thiadiazol-2-yl)-2-phenyl-
CID 63545

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one (CID 126950199) is 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one is Cc1nnc(N2CCCC2c2nc3ccccc3c(=O)n2CC(F)F)s1.
What is the InChIKey of 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one?
The InChIKey is VVDZILDKWATDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS/c1-10-21-22-17(26-10)23-8-4-7-13(23)15-20-12-6-3-2-5-11(12)16(25)24(15)9-14(18)19/h2-3,5-6,13-14H,4,7-9H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one has a molecular weight of 377.42 g/mol, XLogP of 3.16, 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)-2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 126950199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).