N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

C22H18F3N3OS — CID 1142116

IUPACN-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1
InChIInChI=1S/C22H18F3N3OS/c23-22(24,25)20-17-11-10-15-8-4-5-9-16(15)19(17)27-21(28-20)30-13-18(29)26-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,26,29)
InChIKeyOMIFDDSDBIAWPJ-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.67
Rot. Bonds5

About N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide

N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 1142116) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID1142116
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC NameN-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1
InChIInChI=1S/C22H18F3N3OS/c23-22(24,25)20-17-11-10-15-8-4-5-9-16(15)19(17)27-21(28-20)30-13-18(29)26-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,26,29)
InChIKeyOMIFDDSDBIAWPJ-UHFFFAOYSA-N
XLogP4.67
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 2914369
N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(propylsulfanyl)acetamide
CID 3706035
1-{[(4-Phenyl-5,6,7,8-tetrahydro-2-quinazolinyl)thio]acetyl}-4-piperidinecarboxamide
CID 1088072
N-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 1735846
N-(2-phenylethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2562985
N-(3-Cyano-4-ethyl-5-methyl-thiophen-2-yl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 3143956
N-benzyl-N-methyl-2-{[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl}acetamide
CID 3143959
N-(1-phenylethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143970
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-pyrazolyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide
CID 3143992
2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 3144676
N-[3-(diethylamino)propyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144678
N-(5,6-dihydrobenzo[h]quinazolin-2-yl)-2-(isopropylsulfanyl)acetamide
CID 1479381

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 1142116) is N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is OMIFDDSDBIAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c23-22(24,25)20-17-11-10-15-8-4-5-9-16(15)19(17)27-21(28-20)30-13-18(29)26-12-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,26,29).
What are the key properties of N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 429.47 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1142116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).