N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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

C98H109N35O10S10 — CID 159394589

About N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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 159394589) has the molecular formula C98H109N35O10S10 and a molecular weight of 2257.85 g/mol. Its IUPAC name is N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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: 159394589
• Molecular Formula: C98H109N35O10S10
• Molecular Weight: 2257.85 g/mol
• Exact Mass: 2255.63
• IUPAC Name: N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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(CCCCN)c1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1.CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCC(N)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/C21H23N7O2S2.2C20H23N7O2S2.C19H21N7O2S2.C18H19N7O2S2/c1-32(29,30)17-7-3-4-14(18(17)20-25-27-28-26-20)15-5-2-6-16-19(15)24-21(31-16)23-13-10-8-12(22)9-11-13;1-27(12-4-3-11-21)20-22-18-14(8-5-9-15(18)30-20)13-7-6-10-16(31(2,28)29)17(13)19-23-25-26-24-19;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/h2-7,12-13H,8-11,22H2,1H3,(H,23,24)(H,25,26,27,28);5-10H,3-4,11-12,21H2,1-2H3,(H,23,24,25,26);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: LMNYQOAJKAMAIO-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 688.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 37
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.85
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	14
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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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 159394589) is N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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(CCCCN)c1nc2c(-c3cccc(S(C)(=O)=O)c3-c3nn[nH]n3)cccc2s1.CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCC(N)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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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 LMNYQOAJKAMAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2.2C20H23N7O2S2.C19H21N7O2S2.C18H19N7O2S2/c1-32(29,30)17-7-3-4-14(18(17)20-25-27-28-26-20)15-5-2-6-16-19(15)24-21(31-16)23-13-10-8-12(22)9-11-13;1-27(12-4-3-11-21)20-22-18-14(8-5-9-15(18)30-20)13-7-6-10-16(31(2,28)29)17(13)19-23-25-26-24-19;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/h2-7,12-13H,8-11,22H2,1H3,(H,23,24)(H,25,26,27,28);5-10H,3-4,11-12,21H2,1-2H3,(H,23,24,25,26);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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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 2257.85 g/mol, XLogP of 14.04, 37 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-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]butane-1,4-diamine;4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-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 159394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).