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

C25H25F3N4O4S — CID 23286443

IUPAC[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccccc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O2S.C2HF3O2/c24-19-18(23(29)27-13-11-25-12-14-27)22(26-15-16-7-3-1-4-8-16)30-21(19)20(28)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,25-26H,11-15,24H2;(H,6,7)
InChIKeyHJYPVYPMTNMMDE-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.85
Rot. Bonds6

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

[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 23286443) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID23286443
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESNc1c(C(=O)c2ccccc2)sc(NCc2ccccc2)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24N4O2S.C2HF3O2/c24-19-18(23(29)27-13-11-25-12-14-27)22(26-15-16-7-3-1-4-8-16)30-21(19)20(28)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,25-26H,11-15,24H2;(H,6,7)
InChIKeyHJYPVYPMTNMMDE-UHFFFAOYSA-N
XLogP3.85
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.85
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]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 23286443) is [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is Nc1c(C(=O)c2ccccc2)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]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HJYPVYPMTNMMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S.C2HF3O2/c24-19-18(23(29)27-13-11-25-12-14-27)22(26-15-16-7-3-1-4-8-16)30-21(19)20(28)17-9-5-2-6-10-17;3-2(4,5)1(6)7/h1-10,25-26H,11-15,24H2;(H,6,7).
What are the key properties of [3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(benzylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 534.56 g/mol, XLogP of 3.85, 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]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).