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

C22H26ClF3N4O2S — CID 41017833

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2
InChIInChI=1S/C22H26ClF3N4O2S/c1-29(2)10-5-11-30-18-7-4-3-6-15(18)20(28-21(30)32)33-13-19(31)27-17-12-14(22(24,25)26)8-9-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,27,31)
InChIKeyGPYXNKUECLEQFG-UHFFFAOYSA-N
MW502.99 g/mol
LogP4.48
Rot. Bonds8

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 41017833) has the molecular formula C22H26ClF3N4O2S and a molecular weight of 502.99 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID41017833
Molecular FormulaC22H26ClF3N4O2S
Molecular Weight502.99 g/mol
Exact Mass502.14
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2
InChIInChI=1S/C22H26ClF3N4O2S/c1-29(2)10-5-11-30-18-7-4-3-6-15(18)20(28-21(30)32)33-13-19(31)27-17-12-14(22(24,25)26)8-9-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,27,31)
InChIKeyGPYXNKUECLEQFG-UHFFFAOYSA-N
XLogP4.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41019116
N-(3-acetamidophenyl)-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41017807
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 41017805
2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18578820
N-(2-chlorophenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41246286
N-(4-chlorophenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7588050
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[[1-(2-morpholin-4-ylethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 29057812
2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41246001
N-(2,4-dimethoxyphenyl)-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18578565
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7385489
2-[[1-(3-morpholin-4-ylpropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 29057839
2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 7588022

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 41017833) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is GPYXNKUECLEQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2S/c1-29(2)10-5-11-30-18-7-4-3-6-15(18)20(28-21(30)32)33-13-19(31)27-17-12-14(22(24,25)26)8-9-16(17)23/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,27,31).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 502.99 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[3-(dimethylamino)propyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 41017833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).