pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride

C101H96Cl2F6N18O6S6 — CID 167619594

IUPACpentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.Cl.Cl.O=C(Nc1nc2ccc3cc(F)ccc3c2s1)C1CCNC1
InChIInChI=1S/5C17H16FN3OS.C16H14FN3OS.2ClH/c5*1-21-7-6-11(9-21)16(22)20-17-19-14-5-2-10-8-12(18)3-4-13(10)15(14)23-17;17-11-2-3-12-9(7-11)1-4-13-14(12)22-16(19-13)20-15(21)10-5-6-18-8-10;;/h5*2-5,8,11H,6-7,9H2,1H3,(H,19,20,22);1-4,7,10,18H,5-6,8H2,(H,19,20,21);2*1H
InChIKeyNYCAKZSPUXSNRI-UHFFFAOYSA-N
MW2035.29 g/mol
LogP21.37
Rot. Bonds12

About pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride

pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride (PubChem CID 167619594) has the molecular formula C101H96Cl2F6N18O6S6 and a molecular weight of 2035.29 g/mol. Its IUPAC name is pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Namepentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride
PubChem CID167619594
Molecular FormulaC101H96Cl2F6N18O6S6
Molecular Weight2035.29 g/mol
Exact Mass2032.54
IUPAC Namepentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride
SMILESCN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.Cl.Cl.O=C(Nc1nc2ccc3cc(F)ccc3c2s1)C1CCNC1
InChIInChI=1S/5C17H16FN3OS.C16H14FN3OS.2ClH/c5*1-21-7-6-11(9-21)16(22)20-17-19-14-5-2-10-8-12(18)3-4-13(10)15(14)23-17;17-11-2-3-12-9(7-11)1-4-13-14(12)22-16(19-13)20-15(21)10-5-6-18-8-10;;/h5*2-5,8,11H,6-7,9H2,1H3,(H,19,20,22);1-4,7,10,18H,5-6,8H2,(H,19,20,21);2*1H
InChIKeyNYCAKZSPUXSNRI-UHFFFAOYSA-N
XLogP21.37
TPSA280.17 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002035.29
LogP ≤ 521.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride 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 pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The IUPAC name of pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride (CID 167619594) is pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The canonical SMILES for pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride is CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.CN1CCC(C(=O)Nc2nc3ccc4cc(F)ccc4c3s2)C1.Cl.Cl.O=C(Nc1nc2ccc3cc(F)ccc3c2s1)C1CCNC1.
What is the InChIKey of pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride?
The InChIKey is NYCAKZSPUXSNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C17H16FN3OS.C16H14FN3OS.2ClH/c5*1-21-7-6-11(9-21)16(22)20-17-19-14-5-2-10-8-12(18)3-4-13(10)15(14)23-17;17-11-2-3-12-9(7-11)1-4-13-14(12)22-16(19-13)20-15(21)10-5-6-18-8-10;;/h5*2-5,8,11H,6-7,9H2,1H3,(H,19,20,22);1-4,7,10,18H,5-6,8H2,(H,19,20,21);2*1H.
What are the key properties of pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride?
pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride has a molecular weight of 2035.29 g/mol, XLogP of 21.37, 12 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)-1-methylpyrrolidine-3-carboxamide);N-(7-fluorobenzo[g][1,3]benzothiazol-2-yl)pyrrolidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 167619594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).