bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid

C66H74F2N10O28S2 — CID 173409687

IUPACbis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
SMILESCc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.Cc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C26H30FN5S.7C2H2O4/c2*1-19-18-33-26(29-19)28-12-15-31-13-10-20(11-14-31)16-25-30-23-4-2-3-5-24(23)32(25)17-21-6-8-22(27)9-7-21;7*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3,(H,28,29);7*(H,3,4)(H,5,6)
InChIKeyATBNQDLVVOTGRA-UHFFFAOYSA-N
MW1557.49 g/mol
LogP4.80
Rot. Bonds16

About bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid

bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid (PubChem CID 173409687) has the molecular formula C66H74F2N10O28S2 and a molecular weight of 1557.49 g/mol. Its IUPAC name is bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid.

Molecular Properties

Compound Namebis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
PubChem CID173409687
Molecular FormulaC66H74F2N10O28S2
Molecular Weight1557.49 g/mol
Exact Mass1556.41
IUPAC Namebis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid
SMILESCc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.Cc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C26H30FN5S.7C2H2O4/c2*1-19-18-33-26(29-19)28-12-15-31-13-10-20(11-14-31)16-25-30-23-4-2-3-5-24(23)32(25)17-21-6-8-22(27)9-7-21;7*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3,(H,28,29);7*(H,3,4)(H,5,6)
InChIKeyATBNQDLVVOTGRA-UHFFFAOYSA-N
XLogP4.80
TPSA614.16 Ų
H-Bond Donors16
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001557.49
LogP ≤ 54.80
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The IUPAC name of bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid (CID 173409687) is bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid.
What is the SMILES notation for bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The canonical SMILES for bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid is Cc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.Cc1csc(NCCN2CCC(Cc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)n1.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
The InChIKey is ATBNQDLVVOTGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30FN5S.7C2H2O4/c2*1-19-18-33-26(29-19)28-12-15-31-13-10-20(11-14-31)16-25-30-23-4-2-3-5-24(23)32(25)17-21-6-8-22(27)9-7-21;7*3-1(4)2(5)6/h2*2-9,18,20H,10-17H2,1H3,(H,28,29);7*(H,3,4)(H,5,6).
What are the key properties of bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid?
bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid has a molecular weight of 1557.49 g/mol, XLogP of 4.80, 16 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]piperidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-amine);oxalic acid is sourced from PubChem (CID 173409687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).