N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H27FN4O2S — CID 5252844

IUPACN-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H27FN4O2S/c1-30(2)15-16-31(18-20-9-4-3-5-10-20)25(33)19-35-27-29-24-14-7-6-13-23(24)26(34)32(27)22-12-8-11-21(28)17-22/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyHYXZLBOPPJPJQL-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.21
Rot. Bonds9

About N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 5252844) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID5252844
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC NameN-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCN(C)CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C27H27FN4O2S/c1-30(2)15-16-31(18-20-9-4-3-5-10-20)25(33)19-35-27-29-24-14-7-6-13-23(24)26(34)32(27)22-12-8-11-21(28)17-22/h3-14,17H,15-16,18-19H2,1-2H3
InChIKeyHYXZLBOPPJPJQL-UHFFFAOYSA-N
XLogP4.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 42736247
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 17463835
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(3-fluorophenyl)quinazolin-4-one
CID 5000061
2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-hexylacetamide
CID 42736265
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 5252844) is N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CN(C)CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is HYXZLBOPPJPJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-30(2)15-16-31(18-20-9-4-3-5-10-20)25(33)19-35-27-29-24-14-7-6-13-23(24)26(34)32(27)22-12-8-11-21(28)17-22/h3-14,17H,15-16,18-19H2,1-2H3.
What are the key properties of N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 490.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 5252844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).