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

C23H20F3N3OS — CID 3143959

IUPACN-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C23H20F3N3OS/c1-29(13-15-7-3-2-4-8-15)19(30)14-31-22-27-20-17-10-6-5-9-16(17)11-12-18(20)21(28-22)23(24,25)26/h2-10H,11-14H2,1H3
InChIKeyMKNSDWNITYHCRX-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.01
Rot. Bonds5

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

N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143959) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143959
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC NameN-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESCN(Cc1ccccc1)C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIInChI=1S/C23H20F3N3OS/c1-29(13-15-7-3-2-4-8-15)19(30)14-31-22-27-20-17-10-6-5-9-16(17)11-12-18(20)21(28-22)23(24,25)26/h2-10H,11-14H2,1H3
InChIKeyMKNSDWNITYHCRX-UHFFFAOYSA-N
XLogP5.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-Dihydrobenzo[h]quinazolin-2-ylsulfanyl)-3,3-dimethylbutan-2-one
CID 142610878
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299
1-{[(4-Phenyl-5,6,7,8-tetrahydro-2-quinazolinyl)thio]acetyl}-4-piperidinecarboxamide
CID 1088072
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
1-(4-Methyl-piperidin-1-yl)-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propan-1-one
CID 3145643
2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylpropan-1-one
CID 3145649
2-[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 3145657
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 798092
(4-Trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetic acid
CID 801644
N-(4-Fluoro-benzyl)-2-(4-trifluoromethyl-5,6-dihydro-benzo[h]quinazolin-2-ylsulfanyl)-acetamide
CID 1142106
N-(phenylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]thio]acetamide
CID 1142116

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143959) is N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is CN(Cc1ccccc1)C(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2.
What is the InChIKey of N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is MKNSDWNITYHCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-29(13-15-7-3-2-4-8-15)19(30)14-31-22-27-20-17-10-6-5-9-16(17)11-12-18(20)21(28-22)23(24,25)26/h2-10H,11-14H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 443.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).