cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

C96H98N18O14S5 — CID 160974113

About cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate

cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 160974113) has the molecular formula C96H98N18O14S5 and a molecular weight of 1888.29 g/mol. Its IUPAC name is cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 160974113
• Molecular Formula: C96H98N18O14S5
• Molecular Weight: 1888.29 g/mol
• Exact Mass: 1886.61
• IUPAC Name: cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CN1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCNCC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)(=O)CC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OCC3CC3)CC4)cc2s1)C1CC1
• InChI: InChI=1S/C25H27N5O3S.C24H25N5O3S.C24H24N4O5S2.C23H22N4O3S/c1-29-9-6-18(7-10-29)33-25(32)30-11-8-19-21(30)12-17(14-26-19)16-4-5-20-22(13-16)34-24(27-20)28-23(31)15-2-3-15;30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(26-13-16)7-10-29(20)24(31)32-17-5-8-25-9-6-17;29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17;28-21(14-3-4-14)26-22-25-18-6-5-15(10-20(18)31-22)16-9-19-17(24-11-16)7-8-27(19)23(29)30-12-13-1-2-13/h4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31);3-4,11-14,17,25H,1-2,5-10H2,(H,27,28,30);3-4,11-14,17H,1-2,5-10H2,(H,26,27,29);5-6,9-11,13-14H,1-4,7-8,12H2,(H,25,26,28)
• InChIKey: SYQGASWBHKHCPD-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 387.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.29
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate (CID 160974113) is cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is CN1CCC(OC(=O)N2CCc3ncc(-c4ccc5nc(NC(=O)C6CC6)sc5c4)cc32)CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCNCC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OC3CCS(=O)(=O)CC3)CC4)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4c(c3)N(C(=O)OCC3CC3)CC4)cc2s1)C1CC1.

What is the InChIKey of cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is SYQGASWBHKHCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.C24H25N5O3S.C24H24N4O5S2.C23H22N4O3S/c1-29-9-6-18(7-10-29)33-25(32)30-11-8-19-21(30)12-17(14-26-19)16-4-5-20-22(13-16)34-24(27-20)28-23(31)15-2-3-15;30-22(14-1-2-14)28-23-27-19-4-3-15(12-21(19)33-23)16-11-20-18(26-13-16)7-10-29(20)24(31)32-17-5-8-25-9-6-17;29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)34-23)16-11-20-18(25-13-16)5-8-28(20)24(30)33-17-6-9-35(31,32)10-7-17;28-21(14-3-4-14)26-22-25-18-6-5-15(10-20(18)31-22)16-9-19-17(24-11-16)7-8-27(19)23(29)30-12-13-1-2-13/h4-5,12-15,18H,2-3,6-11H2,1H3,(H,27,28,31);3-4,11-14,17,25H,1-2,5-10H2,(H,27,28,30);3-4,11-14,17H,1-2,5-10H2,(H,26,27,29);5-6,9-11,13-14H,1-4,7-8,12H2,(H,25,26,28).

What are the key properties of cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate?

cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 1888.29 g/mol, XLogP of 16.66, 17 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1,1-dioxothian-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;(1-methylpiperidin-4-yl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate;piperidin-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 160974113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).