N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C26H21F3N6O3S2 — CID 162316364

IUPACN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(Nc2ccc(NC(=O)c3csc(-c4cccs4)n3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20N6OS2.C2HF3O2/c1-30(2)21-17-6-3-4-7-18(17)28-24(29-21)26-16-11-9-15(10-12-16)25-22(31)19-14-33-23(27-19)20-8-5-13-32-20;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,31)(H,26,28,29);(H,6,7)
InChIKeyIXNCQOYFOADHFJ-UHFFFAOYSA-N
MW586.62 g/mol
LogP6.51
Rot. Bonds6

About N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162316364) has the molecular formula C26H21F3N6O3S2 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162316364
Molecular FormulaC26H21F3N6O3S2
Molecular Weight586.62 g/mol
Exact Mass586.11
IUPAC NameN-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1nc(Nc2ccc(NC(=O)c3csc(-c4cccs4)n3)cc2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H20N6OS2.C2HF3O2/c1-30(2)21-17-6-3-4-7-18(17)28-24(29-21)26-16-11-9-15(10-12-16)25-22(31)19-14-33-23(27-19)20-8-5-13-32-20;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,31)(H,26,28,29);(H,6,7)
InChIKeyIXNCQOYFOADHFJ-UHFFFAOYSA-N
XLogP6.51
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(thiophen-2-ylmethyl)quinazoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87505086
4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methyl-N-(2-thiophen-2-ylethyl)quinazoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 87506466
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-thiophen-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 157541712
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 158082384
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-sulfanylidene-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 159285706
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-5-phenylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160321940
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-phenyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 160988465
2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4845110
N-(4-fluorophenyl)-2-[[2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetyl]amino]acetamide
CID 16295645
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 17429077
2-[4-(2-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17561340
2-[ethyl-[2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 24482592

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 162316364) is N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1nc(Nc2ccc(NC(=O)c3csc(-c4cccs4)n3)cc2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXNCQOYFOADHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS2.C2HF3O2/c1-30(2)21-17-6-3-4-7-18(17)28-24(29-21)26-16-11-9-15(10-12-16)25-22(31)19-14-33-23(27-19)20-8-5-13-32-20;3-2(4,5)1(6)7/h3-14H,1-2H3,(H,25,31)(H,26,28,29);(H,6,7).
What are the key properties of N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.62 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162316364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).