cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

C93H86F2N18O13S4 — CID 165039423

About cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate

cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 165039423) has the molecular formula C93H86F2N18O13S4 and a molecular weight of 1830.09 g/mol. Its IUPAC name is cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 165039423
• Molecular Formula: C93H86F2N18O13S4
• Molecular Weight: 1830.09 g/mol
• Exact Mass: 1828.55
• IUPAC Name: cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc4ncn(C(=O)OC5CCCCC5)c4c3)cc2s1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCC(F)(F)CC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)nc2s1)C1CC1
• InChI: InChI=1S/C25H22F2N4O3S.C23H21N5O4S.C23H22N4O3S.C22H21N5O3S/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;29-20(13-1-2-13)27-22-26-18-4-3-16(25-21(18)33-22)14-11-19-17(24-12-14)5-8-28(19)23(30)32-15-6-9-31-10-7-15;1-14(28)25-22-26-19-8-7-15(12-21(19)31-22)16-11-20-18(24-13-16)9-10-27(20)23(29)30-17-5-3-2-4-6-17;1-13(28)25-21-26-17-8-7-14(10-19(17)31-21)15-9-18-20(23-11-15)24-12-27(18)22(29)30-16-5-3-2-4-6-16/h3-4,7,10-14,17H,1-2,5-6,8-9H2,(H,29,30,32);3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,26,27,29);7-13,17H,2-6H2,1H3,(H,25,26,28);7-12,16H,2-6H2,1H3,(H,25,26,28)
• InChIKey: NWVPNUKAGNSICT-UHFFFAOYSA-N
• XLogP: 21.02
• TPSA: 379.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.09
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate (CID 165039423) is cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is CC(=O)Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCCCC5)c4c3)cc2s1.CC(=O)Nc1nc2ccc(-c3cnc4ncn(C(=O)OC5CCCCC5)c4c3)cc2s1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCC(F)(F)CC5)c4c3)cc2s1)C1CC1.O=C(Nc1nc2ccc(-c3cnc4ccn(C(=O)OC5CCOCC5)c4c3)nc2s1)C1CC1.

What is the InChIKey of cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is NWVPNUKAGNSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3S.C23H21N5O4S.C23H22N4O3S.C22H21N5O3S/c26-25(27)8-5-17(6-9-25)34-24(33)31-10-7-18-20(31)11-16(13-28-18)15-3-4-19-21(12-15)35-23(29-19)30-22(32)14-1-2-14;29-20(13-1-2-13)27-22-26-18-4-3-16(25-21(18)33-22)14-11-19-17(24-12-14)5-8-28(19)23(30)32-15-6-9-31-10-7-15;1-14(28)25-22-26-19-8-7-15(12-21(19)31-22)16-11-20-18(24-13-16)9-10-27(20)23(29)30-17-5-3-2-4-6-17;1-13(28)25-21-26-17-8-7-14(10-19(17)31-21)15-9-18-20(23-11-15)24-12-27(18)22(29)30-16-5-3-2-4-6-16/h3-4,7,10-14,17H,1-2,5-6,8-9H2,(H,29,30,32);3-5,8,11-13,15H,1-2,6-7,9-10H2,(H,26,27,29);7-13,17H,2-6H2,1H3,(H,25,26,28);7-12,16H,2-6H2,1H3,(H,25,26,28).

What are the key properties of cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate?

cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 1830.09 g/mol, XLogP of 21.02, 14 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)imidazo[4,5-b]pyridine-1-carboxylate;cyclohexyl 6-(2-acetamido-1,3-benzothiazol-6-yl)pyrrolo[3,2-b]pyridine-1-carboxylate;(4,4-difluorocyclohexyl) 6-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]pyrrolo[3,2-b]pyridine-1-carboxylate;oxan-4-yl 6-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 165039423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).