bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

C94H88N18O16S3 — CID 165034373

About bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 165034373) has the molecular formula C94H88N18O16S3 and a molecular weight of 1822.05 g/mol. Its IUPAC name is bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 165034373
• Molecular Formula: C94H88N18O16S3
• Molecular Weight: 1822.05 g/mol
• Exact Mass: 1820.58
• IUPAC Name: bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CNC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1.O=C(Nc1cn2cc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)ccc2n1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1
• InChI: InChI=1S/C24H23N5O4.2C24H22N4O4S.C22H21N5O4S/c30-23(15-1-2-15)27-21-14-28-13-16(3-4-22(28)26-21)17-11-20-19(25-12-17)5-8-29(20)24(31)33-18-6-9-32-10-7-18;2*29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17;1-23-20(28)26-21-25-17-3-2-13(11-19(17)32-21)14-10-18-16(24-12-14)4-7-27(18)22(29)31-15-5-8-30-9-6-15/h3-5,8,11-15,18H,1-2,6-7,9-10H2,(H,27,30);2*3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29);2-4,7,10-12,15H,5-6,8-9H2,1H3,(H2,23,25,26,28)
• InChIKey: NDPLZGDLIXGKSI-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 397.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 15
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.05
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 165034373) is bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is CNC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1.O=C(Nc1cn2cc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)ccc2n1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)cc2s1)C1CC1.

What is the InChIKey of bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is NDPLZGDLIXGKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4.2C24H22N4O4S.C22H21N5O4S/c30-23(15-1-2-15)27-21-14-28-13-16(3-4-22(28)26-21)17-11-20-19(25-12-17)5-8-29(20)24(31)33-18-6-9-32-10-7-18;2*29-22(14-1-2-14)27-23-26-19-4-3-15(12-21(19)33-23)16-11-20-18(25-13-16)5-8-28(20)24(30)32-17-6-9-31-10-7-17;1-23-20(28)26-21-25-17-3-2-13(11-19(17)32-21)14-10-18-16(24-12-14)4-7-27(18)22(29)31-15-5-8-30-9-6-15/h3-5,8,11-15,18H,1-2,6-7,9-10H2,(H,27,30);2*3-5,8,11-14,17H,1-2,6-7,9-10H2,(H,26,27,29);2-4,7,10-12,15H,5-6,8-9H2,1H3,(H2,23,25,26,28).

What are the key properties of bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 1822.05 g/mol, XLogP of 17.74, 15 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate);oxan-4-yl 6-[2-(cyclopropanecarbonylamino)imidazo[1,2-a]pyridin-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(methylcarbamoylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 165034373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).