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

C26H26F3N3O5S — CID 44529883

IUPACN-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc(NC(=O)c4cccs4)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O3S.C2HF3O2/c1-30-21-8-3-6-19(16-21)24(29)27-12-10-26(11-13-27)17-18-5-2-7-20(15-18)25-23(28)22-9-4-14-31-22;3-2(4,5)1(6)7/h2-9,14-16H,10-13,17H2,1H3,(H,25,28);(H,6,7)
InChIKeyKZPXWXHZMWVWDK-UHFFFAOYSA-N
MW549.57 g/mol
LogP4.60
Rot. Bonds6

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

N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44529883) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44529883
Molecular FormulaC26H26F3N3O5S
Molecular Weight549.57 g/mol
Exact Mass549.15
IUPAC NameN-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc(NC(=O)c4cccs4)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N3O3S.C2HF3O2/c1-30-21-8-3-6-19(16-21)24(29)27-12-10-26(11-13-27)17-18-5-2-7-20(15-18)25-23(28)22-9-4-14-31-22;3-2(4,5)1(6)7/h2-9,14-16H,10-13,17H2,1H3,(H,25,28);(H,6,7)
InChIKeyKZPXWXHZMWVWDK-UHFFFAOYSA-N
XLogP4.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methoxyphenyl)benzamide
CID 109053712
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 78804920
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45481216
N-(2-methoxyphenyl)-3-[[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 66879689
N-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 46532752
N-(3-benzamidophenyl)-4-(3-methoxybenzoyl)piperazine-1-carboxamide
CID 55747739
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119647658

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44529883) is N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is COc1cccc(C(=O)N2CCN(Cc3cccc(NC(=O)c4cccs4)c3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KZPXWXHZMWVWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S.C2HF3O2/c1-30-21-8-3-6-19(16-21)24(29)27-12-10-26(11-13-27)17-18-5-2-7-20(15-18)25-23(28)22-9-4-14-31-22;3-2(4,5)1(6)7/h2-9,14-16H,10-13,17H2,1H3,(H,25,28);(H,6,7).
What are the key properties of N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).