2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole

C46H49ClN10O4S — CID 171071326

About 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole

2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole (PubChem CID 171071326) has the molecular formula C46H49ClN10O4S and a molecular weight of 873.48 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole
• PubChem CID: 171071326
• Molecular Formula: C46H49ClN10O4S
• Molecular Weight: 873.48 g/mol
• Exact Mass: 872.33
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole
• SMILES: Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C(=O)N3CCCC(Cc4ccc(C(=O)NC5CCCCC5)nn4)C3)cc1)=NCc1nnc(C)n1-2.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C35H40N8O2S.C7H4ClNO.C4H5NO/c1-21-22(2)46-35-31(21)32(36-19-30-41-38-23(3)43(30)35)25-11-13-26(14-12-25)34(45)42-17-7-8-24(20-42)18-28-15-16-29(40-39-28)33(44)37-27-9-5-4-6-10-27;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h11-16,24,27H,4-10,17-20H2,1-3H3,(H,37,44);1-3,10H;2-3H,1H3
• InChIKey: UTFXJVWKIXTGAN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 188.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.48
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole (CID 171071326) is 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole is Cc1ncco1.Cc1sc2c(c1C)C(c1ccc(C(=O)N3CCCC(Cc4ccc(C(=O)NC5CCCCC5)nn4)C3)cc1)=NCc1nnc(C)n1-2.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole?

The InChIKey is UTFXJVWKIXTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O2S.C7H4ClNO.C4H5NO/c1-21-22(2)46-35-31(21)32(36-19-30-41-38-23(3)43(30)35)25-11-13-26(14-12-25)34(45)42-17-7-8-24(20-42)18-28-15-16-29(40-39-28)33(44)37-27-9-5-4-6-10-27;8-7-3-6(10)2-1-5(7)4-9;1-4-5-2-3-6-4/h11-16,24,27H,4-10,17-20H2,1-3H3,(H,37,44);1-3,10H;2-3H,1H3.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole?

2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole has a molecular weight of 873.48 g/mol, XLogP of 8.45, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hydroxybenzonitrile;N-cyclohexyl-6-[[1-[4-(4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl)benzoyl]piperidin-3-yl]methyl]pyridazine-3-carboxamide;2-methyl-1,3-oxazole is sourced from PubChem (CID 171071326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).