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

C22H27F3N4O4S — CID 23286452

IUPAC[3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2S.C2HF3O2/c1-13(2)12-23-19-15(20(26)24-10-8-22-9-11-24)16(21)18(27-19)17(25)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,13,22-23H,8-12,21H2,1-2H3;(H,6,7)
InChIKeyFHEIXFZUNSGCCC-UHFFFAOYSA-N
MW500.54 g/mol
LogP3.31
Rot. Bonds6

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

[3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 23286452) has the molecular formula C22H27F3N4O4S and a molecular weight of 500.54 g/mol. Its IUPAC name is [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
PubChem CID23286452
Molecular FormulaC22H27F3N4O4S
Molecular Weight500.54 g/mol
Exact Mass500.17
IUPAC Name[3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O2S.C2HF3O2/c1-13(2)12-23-19-15(20(26)24-10-8-22-9-11-24)16(21)18(27-19)17(25)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,13,22-23H,8-12,21H2,1-2H3;(H,6,7)
InChIKeyFHEIXFZUNSGCCC-UHFFFAOYSA-N
XLogP3.31
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid (CID 23286452) is [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is CC(C)CNc1sc(C(=O)c2ccccc2)c(N)c1C(=O)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FHEIXFZUNSGCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.C2HF3O2/c1-13(2)12-23-19-15(20(26)24-10-8-22-9-11-24)16(21)18(27-19)17(25)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,13,22-23H,8-12,21H2,1-2H3;(H,6,7).
What are the key properties of [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid?
[3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 500.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-(2-methylpropylamino)-4-(piperazine-1-carbonyl)thiophen-2-yl]-phenylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23286452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).