tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine

C69H84N10O11S4 — CID 161223163

About tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine

tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine (PubChem CID 161223163) has the molecular formula C69H84N10O11S4 and a molecular weight of 1357.76 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine.

Molecular Properties

• Compound Name: tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine
• PubChem CID: 161223163
• Molecular Formula: C69H84N10O11S4
• Molecular Weight: 1357.76 g/mol
• Exact Mass: 1356.52
• IUPAC Name: tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine
• SMILES: CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.Nc1cccnc1
• InChI: InChI=1S/C33H38N4O4S2.C31H40N4O7S2.C5H6N2/c1-20(2)8-6-10-23(38)17-27-29(24-13-15-37(19-28(24)42-27)32(40)41-33(3,4)5)31-36-25-16-21(11-12-26(25)43-31)30(39)35-22-9-7-14-34-18-22;1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;6-5-2-1-3-7-4-5/h7,9,11-12,14,16,18,20H,6,8,10,13,15,17,19H2,1-5H3,(H,35,39);9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);1-4H,6H2
• InChIKey: UXTZNEVQXROMNG-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 278.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.76
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine?

The IUPAC name of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine (CID 161223163) is tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine.

What is the SMILES notation for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine?

The canonical SMILES for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine is CC(C)CCCC(=O)Cc1sc2c(c1-c1nc3cc(C(=O)Nc4cccnc4)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)O)ccc3s1)CCN(C(=O)OC(C)(C)C)C2)C(=O)OC(C)(C)C.Nc1cccnc1.

What is the InChIKey of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine?

The InChIKey is UXTZNEVQXROMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S2.C31H40N4O7S2.C5H6N2/c1-20(2)8-6-10-23(38)17-27-29(24-13-15-37(19-28(24)42-27)32(40)41-33(3,4)5)31-36-25-16-21(11-12-26(25)43-31)30(39)35-22-9-7-14-34-18-22;1-17(2)35(29(40)42-31(6,7)8)14-12-23(36)33-26-24(25-32-20-15-18(27(37)38)9-10-21(20)43-25)19-11-13-34(16-22(19)44-26)28(39)41-30(3,4)5;6-5-2-1-3-7-4-5/h7,9,11-12,14,16,18,20H,6,8,10,13,15,17,19H2,1-5H3,(H,35,39);9-10,15,17H,11-14,16H2,1-8H3,(H,33,36)(H,37,38);1-4H,6H2.

What are the key properties of tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine?

tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine has a molecular weight of 1357.76 g/mol, XLogP of 15.56, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-methyl-2-oxoheptyl)-3-[5-(pyridin-3-ylcarbamoyl)-1,3-benzothiazol-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxylic acid;pyridin-3-amine is sourced from PubChem (CID 161223163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).