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

C21H17F3N4OS2 — CID 40818676

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
SMILESC[C@@H](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/t12-/m0/s1
InChIKeyCODVILXTGALJBS-LBPRGKRZSA-N
MW462.52 g/mol
LogP5.57
Rot. Bonds5

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

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide (PubChem CID 40818676) has the molecular formula C21H17F3N4OS2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
PubChem CID40818676
Molecular FormulaC21H17F3N4OS2
Molecular Weight462.52 g/mol
Exact Mass462.08
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
SMILESC[C@@H](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/t12-/m0/s1
InChIKeyCODVILXTGALJBS-LBPRGKRZSA-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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Related Compounds

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N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-naphthalen-1-ylacetamide
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CID 41236914
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CID 17446600
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 9469167
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N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
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2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
(3S)-3-acetamido-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 9406265
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CID 8836108
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(9-oxoacridin-10-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide (CID 40818676) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
The InChIKey is CODVILXTGALJBS-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide?
N-[(1S)-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-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide is sourced from PubChem (CID 40818676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).