N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine

C100H112FN35O10S10 — CID 160716734

About N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine

N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine (PubChem CID 160716734) has the molecular formula C100H112FN35O10S10 and a molecular weight of 2303.90 g/mol. Its IUPAC name is N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine
• PubChem CID: 160716734
• Molecular Formula: C100H112FN35O10S10
• Molecular Weight: 2303.90 g/mol
• Exact Mass: 2301.65
• IUPAC Name: N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine
• SMILES: CN(CCCCCN)c1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1.CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCCCN)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCCN)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCN)nc23)c1-c1nn[nH]n1
• InChI: InChI=1S/C22H24FN7O2S2.C21H25N7O2S2.C20H23N7O2S2.C19H21N7O2S2.C18H19N7O2S2/c1-34(31,32)18-7-3-4-15(19(18)21-26-28-29-27-21)16-5-2-6-17-20(16)25-22(33-17)24-14-8-11-30(12-9-14)13-10-23;1-28(13-5-3-4-12-22)21-23-19-15(9-6-10-16(19)31-21)14-8-7-11-17(32(2,29)30)18(14)20-24-26-27-25-20;1-31(28,29)16-10-6-7-13(17(16)19-24-26-27-25-19)14-8-5-9-15-18(14)23-20(30-15)22-12-4-2-3-11-21;1-30(27,28)15-9-5-6-12(16(15)18-23-25-26-24-18)13-7-4-8-14-17(13)22-19(29-14)21-11-3-2-10-20;1-29(26,27)14-8-3-5-11(15(14)17-22-24-25-23-17)12-6-2-7-13-16(12)21-18(28-13)20-10-4-9-19/h2-7,14H,8-13H2,1H3,(H,24,25)(H,26,27,28,29);6-11H,3-5,12-13,22H2,1-2H3,(H,24,25,26,27);5-10H,2-4,11-12,21H2,1H3,(H,22,23)(H,24,25,26,27);4-9H,2-3,10-11,20H2,1H3,(H,21,22)(H,23,24,25,26);2-3,5-8H,4,9-10,19H2,1H3,(H,20,21)(H,22,23,24,25)
• InChIKey: RSOJUJOUERCVQB-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 666.13 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 40
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.90
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine?

The IUPAC name of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine (CID 160716734) is N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine.

What is the SMILES notation for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine?

The canonical SMILES for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine is CN(CCCCCN)c1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1.CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCN(CCF)CC4)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCCCN)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCCN)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1cccc(-c2cccc3sc(NCCCN)nc23)c1-c1nn[nH]n1.

What is the InChIKey of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine?

The InChIKey is RSOJUJOUERCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S2.C21H25N7O2S2.C20H23N7O2S2.C19H21N7O2S2.C18H19N7O2S2/c1-34(31,32)18-7-3-4-15(19(18)21-26-28-29-27-21)16-5-2-6-17-20(16)25-22(33-17)24-14-8-11-30(12-9-14)13-10-23;1-28(13-5-3-4-12-22)21-23-19-15(9-6-10-16(19)31-21)14-8-7-11-17(32(2,29)30)18(14)20-24-26-27-25-20;1-31(28,29)16-10-6-7-13(17(16)19-24-26-27-25-19)14-8-5-9-15-18(14)23-20(30-15)22-12-4-2-3-11-21;1-30(27,28)15-9-5-6-12(16(15)18-23-25-26-24-18)13-7-4-8-14-17(13)22-19(29-14)21-11-3-2-10-20;1-29(26,27)14-8-3-5-11(15(14)17-22-24-25-23-17)12-6-2-7-13-16(12)21-18(28-13)20-10-4-9-19/h2-7,14H,8-13H2,1H3,(H,24,25)(H,26,27,28,29);6-11H,3-5,12-13,22H2,1-2H3,(H,24,25,26,27);5-10H,2-4,11-12,21H2,1H3,(H,22,23)(H,24,25,26,27);4-9H,2-3,10-11,20H2,1H3,(H,21,22)(H,23,24,25,26);2-3,5-8H,4,9-10,19H2,1H3,(H,20,21)(H,22,23,24,25).

What are the key properties of N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine?

N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine has a molecular weight of 2303.90 g/mol, XLogP of 14.60, 40 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoroethyl)piperidin-4-yl]-4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;N'-methyl-N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]butane-1,4-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]pentane-1,5-diamine;N'-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]propane-1,3-diamine is sourced from PubChem (CID 160716734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).