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

C27H21F3N4OS — CID 3143988

IUPACN-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C27H21F3N4OS/c28-27(29,30)25-22-10-7-19-3-1-2-4-21(19)24(22)33-26(34-25)36-16-23(35)32-20-8-5-17(6-9-20)15-18-11-13-31-14-12-18/h1-6,8-9,11-14H,7,10,15-16H2,(H,32,35)
InChIKeyBMAUSFPIMPOBTQ-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.98
Rot. Bonds6

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

N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (PubChem CID 3143988) has the molecular formula C27H21F3N4OS and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
PubChem CID3143988
Molecular FormulaC27H21F3N4OS
Molecular Weight506.55 g/mol
Exact Mass506.14
IUPAC NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C27H21F3N4OS/c28-27(29,30)25-22-10-7-19-3-1-2-4-21(19)24(22)33-26(34-25)36-16-23(35)32-20-8-5-17(6-9-20)15-18-11-13-31-14-12-18/h1-6,8-9,11-14H,7,10,15-16H2,(H,32,35)
InChIKeyBMAUSFPIMPOBTQ-UHFFFAOYSA-N
XLogP5.98
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141795
N-(3-chloro-4-fluorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1141799
N-[4-(3-nitro-5-phenoxyphenoxy)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3144007
N-(4-amino-2-chlorophenyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1373893
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143992
N-(oxolan-2-ylmethyl)-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 2946947
diethyl 3-methyl-5-[[2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 17095479
N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 5199579
1-[(2S,4S)-2,4-dimethylpiperidin-1-yl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]ethanone
CID 1142149
N-(2-methoxyphenyl)-2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 3669260
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 112769991
methyl 2-[[2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 2964579

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide (CID 3143988) is N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
The InChIKey is BMAUSFPIMPOBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4OS/c28-27(29,30)25-22-10-7-19-3-1-2-4-21(19)24(22)33-26(34-25)36-16-23(35)32-20-8-5-17(6-9-20)15-18-11-13-31-14-12-18/h1-6,8-9,11-14H,7,10,15-16H2,(H,32,35).
What are the key properties of N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide?
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide has a molecular weight of 506.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3143988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).