N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide

C21H17F3N4OS2 — CID 17429077

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H17F3N4OS2/c1-12(18-25-15-9-5-6-10-16(15)31-18)28(2)17(29)11-30-19-13-7-3-4-8-14(13)26-20(27-19)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyCODVILXTGALJBS-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.57
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 17429077) has the molecular formula C21H17F3N4OS2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID17429077
Molecular FormulaC21H17F3N4OS2
Molecular Weight462.52 g/mol
Exact Mass462.08
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H17F3N4OS2/c1-12(18-25-15-9-5-6-10-16(15)31-18)28(2)17(29)11-30-19-13-7-3-4-8-14(13)26-20(27-19)21(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyCODVILXTGALJBS-UHFFFAOYSA-N
XLogP5.57
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide (CID 17429077) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is CODVILXTGALJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS2/c1-12(18-25-15-9-5-6-10-16(15)31-18)28(2)17(29)11-30-19-13-7-3-4-8-14(13)26-20(27-19)21(22,23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide has a molecular weight of 462.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 17429077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).