4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C26H25ClF3N5O4S — CID 68917706

IUPAC4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1=CC=CN2SNC=C12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN5O2S.C2HF3O2/c25-19-6-8-20(9-7-19)32-21-4-1-3-18(15-21)17-28-11-13-29(14-12-28)24(31)27-22-5-2-10-30-23(22)16-26-33-30;3-2(4,5)1(6)7/h1-10,15-16,26H,11-14,17H2,(H,27,31);(H,6,7)
InChIKeyIRAAQZRWOYZRKU-UHFFFAOYSA-N
MW596.03 g/mol
LogP5.31
Rot. Bonds5

About 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68917706) has the molecular formula C26H25ClF3N5O4S and a molecular weight of 596.03 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68917706
Molecular FormulaC26H25ClF3N5O4S
Molecular Weight596.03 g/mol
Exact Mass595.13
IUPAC Name4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1=CC=CN2SNC=C12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24ClN5O2S.C2HF3O2/c25-19-6-8-20(9-7-19)32-21-4-1-3-18(15-21)17-28-11-13-29(14-12-28)24(31)27-22-5-2-10-30-23(22)16-26-33-30;3-2(4,5)1(6)7/h1-10,15-16,26H,11-14,17H2,(H,27,31);(H,6,7)
InChIKeyIRAAQZRWOYZRKU-UHFFFAOYSA-N
XLogP5.31
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.03
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-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-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 68726022
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-tetrazol-5-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 159246656
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
N-(1,3-benzoxazol-2-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 46234314
N-(1,2-benzoxazol-3-yl)-4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carboxamide
CID 25133439
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(4-cyano-3-pyridinyl)piperazine-1-carboxamide
CID 127043630
N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 87623712
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
4-[[3-(3,4-difluorophenoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 142760370
4-[[3-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 142760380
4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperazine-1-carboxamide
CID 127043919

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 68917706) is 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1=CC=CN2SNC=C12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IRAAQZRWOYZRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2S.C2HF3O2/c25-19-6-8-20(9-7-19)32-21-4-1-3-18(15-21)17-28-11-13-29(14-12-28)24(31)27-22-5-2-10-30-23(22)16-26-33-30;3-2(4,5)1(6)7/h1-10,15-16,26H,11-14,17H2,(H,27,31);(H,6,7).
What are the key properties of 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.03 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl)piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68917706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).