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

C21H24ClF3N4O2S — CID 18578776

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2
InChIInChI=1S/C21H24ClF3N4O2S/c1-28(2)9-10-29-17-6-4-3-5-14(17)19(27-20(29)31)32-12-18(30)26-16-11-13(21(23,24)25)7-8-15(16)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,30)
InChIKeyOBGSCGRBPRITKU-UHFFFAOYSA-N
MW488.96 g/mol
LogP4.09
Rot. Bonds7

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 18578776) has the molecular formula C21H24ClF3N4O2S and a molecular weight of 488.96 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID18578776
Molecular FormulaC21H24ClF3N4O2S
Molecular Weight488.96 g/mol
Exact Mass488.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2
InChIInChI=1S/C21H24ClF3N4O2S/c1-28(2)9-10-29-17-6-4-3-5-14(17)19(27-20(29)31)32-12-18(30)26-16-11-13(21(23,24)25)7-8-15(16)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,30)
InChIKeyOBGSCGRBPRITKU-UHFFFAOYSA-N
XLogP4.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 18578776) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is CN(C)CCn1c2c(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-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is OBGSCGRBPRITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2S/c1-28(2)9-10-29-17-6-4-3-5-14(17)19(27-20(29)31)32-12-18(30)26-16-11-13(21(23,24)25)7-8-15(16)22/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,26,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[1-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 488.96 g/mol, XLogP of 4.09, 7 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-[2-(dimethylamino)ethyl]-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).