N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C23H22F3N3O4S2 — CID 44529887

IUPACN-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2S2.C2HF3O2/c25-20(18-6-2-12-27-18)22-17-5-1-4-16(14-17)15-23-8-10-24(11-9-23)21(26)19-7-3-13-28-19;3-2(4,5)1(6)7/h1-7,12-14H,8-11,15H2,(H,22,25);(H,6,7)
InChIKeyHOELKZGQGMQKRQ-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.65
Rot. Bonds5

About N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529887) has the molecular formula C23H22F3N3O4S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44529887
Molecular FormulaC23H22F3N3O4S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC NameN-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21N3O2S2.C2HF3O2/c25-20(18-6-2-12-27-18)22-17-5-1-4-16(14-17)15-23-8-10-24(11-9-23)21(26)19-7-3-13-28-19;3-2(4,5)1(6)7/h1-7,12-14H,8-11,15H2,(H,22,25);(H,6,7)
InChIKeyHOELKZGQGMQKRQ-UHFFFAOYSA-N
XLogP4.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44529887) is N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HOELKZGQGMQKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2.C2HF3O2/c25-20(18-6-2-12-27-18)22-17-5-1-4-16(14-17)15-23-8-10-24(11-9-23)21(26)19-7-3-13-28-19;3-2(4,5)1(6)7/h1-7,12-14H,8-11,15H2,(H,22,25);(H,6,7).
What are the key properties of N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.57 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).