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

C17H17F3N4O2S — CID 23286442

IUPAC1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C17H17F3N4O2S/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/h1-5,22-23H,6-9,21H2
InChIKeyKKZFZFMXRJBPIC-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.86
Rot. Bonds4

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

1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 23286442) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID23286442
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone
SMILESNc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1
InChIInChI=1S/C17H17F3N4O2S/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/h1-5,22-23H,6-9,21H2
InChIKeyKKZFZFMXRJBPIC-UHFFFAOYSA-N
XLogP2.86
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone (CID 23286442) is 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone is Nc1c(C(=O)C(F)(F)F)sc(Nc2ccccc2)c1C(=O)N1CCNCC1.
What is the InChIKey of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is KKZFZFMXRJBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/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/h1-5,22-23H,6-9,21H2.
What are the key properties of 1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone?
1-[3-amino-5-anilino-4-(piperazine-1-carbonyl)thiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 398.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 23286442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).