N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H25FN4O2S — CID 2121008

IUPACN-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCN(C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H25FN4O2S/c1-30(2)23(18-8-4-3-5-9-18)16-28-24(32)17-34-26-29-22-11-7-6-10-21(22)25(33)31(26)20-14-12-19(27)13-15-20/h3-15,23H,16-17H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyINAXWDLWLIDELO-QHCPKHFHSA-N
MW476.58 g/mol
LogP4.04
Rot. Bonds8

About N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2121008) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2121008
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC NameN-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCN(C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H25FN4O2S/c1-30(2)23(18-8-4-3-5-9-18)16-28-24(32)17-34-26-29-22-11-7-6-10-21(22)25(33)31(26)20-14-12-19(27)13-15-20/h3-15,23H,16-17H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyINAXWDLWLIDELO-QHCPKHFHSA-N
XLogP4.04
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 3568329
N-(2,6-diethylphenyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23913419
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 2344087
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
N-[4-(difluoromethylsulfanyl)phenyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3953758
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
N-[2-(dimethylamino)ethyl]-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42736267
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-propan-2-ylphenyl)quinazolin-4-one
CID 2360521
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 27925046

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2121008) is N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CN(C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is INAXWDLWLIDELO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-30(2)23(18-8-4-3-5-9-18)16-28-24(32)17-34-26-29-22-11-7-6-10-21(22)25(33)31(26)20-14-12-19(27)13-15-20/h3-15,23H,16-17H2,1-2H3,(H,28,32)/t23-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 476.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2121008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).