N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C22H21FN4O2S — CID 30677891

IUPACN-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2S/c23-15-6-5-8-16(12-15)25-20(28)14-30-21-18-9-1-2-10-19(18)27(22(29)26-21)13-17-7-3-4-11-24-17/h3-8,11-12H,1-2,9-10,13-14H2,(H,25,28)
InChIKeySYZFEFBQSDSWRA-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.44
Rot. Bonds6

About N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 30677891) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID30677891
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC NameN-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)Nc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2S/c23-15-6-5-8-16(12-15)25-20(28)14-30-21-18-9-1-2-10-19(18)27(22(29)26-21)13-17-7-3-4-11-24-17/h3-8,11-12H,1-2,9-10,13-14H2,(H,25,28)
InChIKeySYZFEFBQSDSWRA-UHFFFAOYSA-N
XLogP3.44
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995553
N-(3-acetylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18581397
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245892
N-(3-fluorophenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245762
N-(5-methyl-1,2-oxazol-3-yl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518827
N-(4-butylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995550
N-(2-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41019212
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43995541
N-(3-methylphenyl)-2-[[2-oxo-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 40518752
4-methylsulfanyl-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518872
N-(oxolan-2-ylmethyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995624

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 30677891) is N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is O=C(CSc1nc(=O)n(Cc2ccccn2)c2c1CCCC2)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is SYZFEFBQSDSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-15-6-5-8-16(12-15)25-20(28)14-30-21-18-9-1-2-10-19(18)27(22(29)26-21)13-17-7-3-4-11-24-17/h3-8,11-12H,1-2,9-10,13-14H2,(H,25,28).
What are the key properties of N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 424.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 30677891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).