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

C21H25F3N4O2S — CID 18578758

IUPAC2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C21H25F3N4O2S/c1-27(2)10-11-28-17-9-4-3-8-16(17)19(26-20(28)30)31-13-18(29)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,25,29)
InChIKeyRRFHDTPIQLXBJY-UHFFFAOYSA-N
MW454.52 g/mol
LogP3.43
Rot. Bonds7

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

2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 18578758) has the molecular formula C21H25F3N4O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID18578758
Molecular FormulaC21H25F3N4O2S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2
InChIInChI=1S/C21H25F3N4O2S/c1-27(2)10-11-28-17-9-4-3-8-16(17)19(26-20(28)30)31-13-18(29)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,25,29)
InChIKeyRRFHDTPIQLXBJY-UHFFFAOYSA-N
XLogP3.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 18578758) is 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CN(C)CCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCCC2.
What is the InChIKey of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RRFHDTPIQLXBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2S/c1-27(2)10-11-28-17-9-4-3-8-16(17)19(26-20(28)30)31-13-18(29)25-15-7-5-6-14(12-15)21(22,23)24/h5-7,12H,3-4,8-11,13H2,1-2H3,(H,25,29).
What are the key properties of 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 454.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18578758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).