2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole

C75H104N12O7S3 — CID 164972190

About 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole (PubChem CID 164972190) has the molecular formula C75H104N12O7S3 and a molecular weight of 1381.93 g/mol. Its IUPAC name is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole
• PubChem CID: 164972190
• Molecular Formula: C75H104N12O7S3
• Molecular Weight: 1381.93 g/mol
• Exact Mass: 1380.73
• IUPAC Name: 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole
• SMILES: CC1CCC(c2ccc3sc(C4=CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1N
• InChI: InChI=1S/C24H35N3O2S.C24H33N3O2S.C19H27N3S.C8H9N3O3/c2*1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17;1-13-3-5-16(20-12-13)15-4-6-18-17(11-15)21-19(23-18)14-7-9-22(2)10-8-14;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h7,9,14,16-17,20H,6,8,10-13,15H2,1-5H3;7,9-10,14,16,20H,6,8,11-13,15H2,1-5H3;4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14)
• InChIKey: DGXLFYGFMHVDLS-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 224.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.93
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole?

The IUPAC name of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole (CID 164972190) is 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole.

What is the SMILES notation for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole?

The canonical SMILES for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole is CC1CCC(c2ccc3sc(C4=CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3sc(C4CCN(C)CC4)nc3c2)NC1.Cc1cc(NC(=O)C(=O)O)cnc1N.

What is the InChIKey of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole?

The InChIKey is DGXLFYGFMHVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2S.C24H33N3O2S.C19H27N3S.C8H9N3O3/c2*1-16-6-8-20(27(15-16)23(28)29-24(2,3)4)18-7-9-21-19(14-18)25-22(30-21)17-10-12-26(5)13-11-17;1-13-3-5-16(20-12-13)15-4-6-18-17(11-15)21-19(23-18)14-7-9-22(2)10-8-14;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14/h7,9,14,16-17,20H,6,8,10-13,15H2,1-5H3;7,9-10,14,16,20H,6,8,11-13,15H2,1-5H3;4,6,11,13-14,16,20H,3,5,7-10,12H2,1-2H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14).

What are the key properties of 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole?

2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole has a molecular weight of 1381.93 g/mol, XLogP of 15.70, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-methyl-3-pyridinyl)amino]-2-oxoacetic acid;tert-butyl 5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl 5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;2-(1-methylpiperidin-4-yl)-5-(5-methylpiperidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 164972190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).