[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C25H24F4N4O4S — CID 23286445

IUPAC[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23FN4O2S.C2HF3O2/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,26-27H,10-14,25H2;(H,6,7)
InChIKeyYHLLWVFSNPWODD-UHFFFAOYSA-N
MW552.55 g/mol
LogP3.99
Rot. Bonds6

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

[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 23286445) has the molecular formula C25H24F4N4O4S and a molecular weight of 552.55 g/mol. Its IUPAC name is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID23286445
Molecular FormulaC25H24F4N4O4S
Molecular Weight552.55 g/mol
Exact Mass552.15
IUPAC Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23FN4O2S.C2HF3O2/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,26-27H,10-14,25H2;(H,6,7)
InChIKeyYHLLWVFSNPWODD-UHFFFAOYSA-N
XLogP3.99
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.55
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 23286445) is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)c2ccc(F)cc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YHLLWVFSNPWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S.C2HF3O2/c24-17-8-6-16(7-9-17)20(29)21-19(25)18(23(30)28-12-10-26-11-13-28)22(31-21)27-14-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-9,26-27H,10-14,25H2;(H,6,7).
What are the key properties of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 552.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-(4-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).