1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

C19H18F6N4O4S — CID 23286441

IUPAC1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17F3N4O2S.C2HF3O2/c18-17(19,20)14(25)13-12(21)11(16(26)24-8-6-22-7-9-24)15(27-13)23-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,22-23H,6-9,21H2;(H,6,7)
InChIKeyVFRQIRXCESHTNN-UHFFFAOYSA-N
MW512.43 g/mol
LogP3.50
Rot. Bonds4

About 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 23286441) has the molecular formula C19H18F6N4O4S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID23286441
Molecular FormulaC19H18F6N4O4S
Molecular Weight512.43 g/mol
Exact Mass512.10
IUPAC Name1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17F3N4O2S.C2HF3O2/c18-17(19,20)14(25)13-12(21)11(16(26)24-8-6-22-7-9-24)15(27-13)23-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,22-23H,6-9,21H2;(H,6,7)
InChIKeyVFRQIRXCESHTNN-UHFFFAOYSA-N
XLogP3.50
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-difluoroanilino)-6-oxo-7-phenyl-N-piperidin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 11454451
Trifluoromethyl[3-amino-4-(piperazinocarbonyl)-5-(phenylamino)-2-thienyl] ketone
CID 23286442
[3-Amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 23286443
[3-Amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 23286445
[3-Amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone
CID 23286446
[3-Amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(2,4-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 23286447
[3-Amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 23286452
[3-Amino-5-(ethylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 23286455
[3-Amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 23286460
[3-Amino-5-(tert-butylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 23286464
[3-Amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-chlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 23286466
Tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid
CID 66970737

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (CID 23286441) is 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VFRQIRXCESHTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S.C2HF3O2/c18-17(19,20)14(25)13-12(21)11(16(26)24-8-6-22-7-9-24)15(27-13)23-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,22-23H,6-9,21H2;(H,6,7).
What are the key properties of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 512.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).