2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C22H27F3N4O2S — CID 18578818

IUPAC2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C22H27F3N4O2S/c1-28(2)11-6-12-29-18-10-4-3-9-17(18)20(27-21(29)31)32-14-19(30)26-16-8-5-7-15(13-16)22(23,24)25/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,26,30)
InChIKeyAFYGCGLFQVCJPN-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.82
Rot. Bonds8

About 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18578818) has the molecular formula C22H27F3N4O2S and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18578818
Molecular FormulaC22H27F3N4O2S
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C22H27F3N4O2S/c1-28(2)11-6-12-29-18-10-4-3-9-17(18)20(27-21(29)31)32-14-19(30)26-16-8-5-7-15(13-16)22(23,24)25/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,26,30)
InChIKeyAFYGCGLFQVCJPN-UHFFFAOYSA-N
XLogP3.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18578818) is 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CN(C)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2.
What is the InChIKey of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AFYGCGLFQVCJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S/c1-28(2)11-6-12-29-18-10-4-3-9-17(18)20(27-21(29)31)32-14-19(30)26-16-8-5-7-15(13-16)22(23,24)25/h5,7-8,13H,3-4,6,9-12,14H2,1-2H3,(H,26,30).
What are the key properties of 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 468.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18578818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).