acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol

C144H161ClN18O26S12 — CID 159073319

About acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol

acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol (PubChem CID 159073319) has the molecular formula C144H161ClN18O26S12 and a molecular weight of 2980.23 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol
• PubChem CID: 159073319
• Molecular Formula: C144H161ClN18O26S12
• Molecular Weight: 2980.23 g/mol
• Exact Mass: 2976.82
• IUPAC Name: acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol
• SMILES: CC#N.CC(C)(C)OC(=O)c1cc(Cl)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.CS(=O)c1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CS(=O)c1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CSc1nc2ccc(O)cc2s1.CSc1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CSc1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.N[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/2C23H27N3O4S.2C18H18N2O4S2.2C18H18N2O3S2.C10H12ClNO2.C8H7NOS2.C6H13NO.C2H3N/c2*1-23(2,3)30-21(28)18-12-15(10-11-24-18)29-14-8-9-17-20(13-14)31-22(26-17)25-16-6-4-5-7-19(16)27;2*1-18(2,3)24-16(21)14-9-12(7-8-19-14)23-11-5-6-13-15(10-11)25-17(20-13)26(4)22;2*1-18(2,3)23-16(21)14-9-12(7-8-19-14)22-11-5-6-13-15(10-11)25-17(20-13)24-4;1-10(2,3)14-9(13)8-6-7(11)4-5-12-8;1-11-8-9-6-3-2-5(10)4-7(6)12-8;7-5-3-1-2-4-6(5)8;1-2-3/h2*8-13,16,19,27H,4-7H2,1-3H3,(H,25,26);2*5-10H,1-4H3;2*5-10H,1-4H3;4-6H,1-3H3;2-4,10H,1H3;5-6,8H,1-4,7H2;1H3/t2*16-,19-;;;;;;;5-,6-;/m11......1./s1
• InChIKey: JZYAJHMIIHLARY-NTBOYBAWSA-N
• XLogP: 35.18
• TPSA: 608.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 54
• Rotatable Bonds: 28
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2980.23
LogP ≤ 5	35.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol?

The IUPAC name of acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol (CID 159073319) is acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol.

What is the SMILES notation for acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol?

The canonical SMILES for acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol is CC#N.CC(C)(C)OC(=O)c1cc(Cl)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.CC(C)(C)OC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1.CS(=O)c1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CS(=O)c1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CSc1nc2ccc(O)cc2s1.CSc1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.CSc1nc2ccc(Oc3ccnc(C(=O)OC(C)(C)C)c3)cc2s1.N[C@@H]1CCCC[C@H]1O.

What is the InChIKey of acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol?

The InChIKey is JZYAJHMIIHLARY-NTBOYBAWSA-N. The full InChI is InChI=1S/2C23H27N3O4S.2C18H18N2O4S2.2C18H18N2O3S2.C10H12ClNO2.C8H7NOS2.C6H13NO.C2H3N/c2*1-23(2,3)30-21(28)18-12-15(10-11-24-18)29-14-8-9-17-20(13-14)31-22(26-17)25-16-6-4-5-7-19(16)27;2*1-18(2,3)24-16(21)14-9-12(7-8-19-14)23-11-5-6-13-15(10-11)25-17(20-13)26(4)22;2*1-18(2,3)23-16(21)14-9-12(7-8-19-14)22-11-5-6-13-15(10-11)25-17(20-13)24-4;1-10(2,3)14-9(13)8-6-7(11)4-5-12-8;1-11-8-9-6-3-2-5(10)4-7(6)12-8;7-5-3-1-2-4-6(5)8;1-2-3/h2*8-13,16,19,27H,4-7H2,1-3H3,(H,25,26);2*5-10H,1-4H3;2*5-10H,1-4H3;4-6H,1-3H3;2-4,10H,1H3;5-6,8H,1-4,7H2;1H3/t2*16-,19-;;;;;;;5-,6-;/m11......1./s1.

What are the key properties of acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol?

acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol has a molecular weight of 2980.23 g/mol, XLogP of 35.18, 28 rotatable bonds, 7 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl 4-chloropyridine-2-carboxylate;bis(tert-butyl 4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);bis(tert-butyl 4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxylate);2-methylsulfanyl-1,3-benzothiazol-6-ol;trans-(1R,2R)-2-aminocyclohexan-1-ol is sourced from PubChem (CID 159073319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).