2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide

C51H59ClN8O4S2 — CID 176988291

About 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide

2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide (PubChem CID 176988291) has the molecular formula C51H59ClN8O4S2 and a molecular weight of 947.67 g/mol. Its IUPAC name is 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide
• PubChem CID: 176988291
• Molecular Formula: C51H59ClN8O4S2
• Molecular Weight: 947.67 g/mol
• Exact Mass: 946.38
• IUPAC Name: 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide
• SMILES: C=CCCC(C(=O)NC)N(C)c1ccc(C2CCN(c3nc4nc(CSN5CCC(Nc6cccc(-c7sc(C)c(OCC=O)c7Cl)c6)CC5(C)C)ccc4[nH]3)CC2)c2cccc(C=O)c12
• InChI: InChI=1S/C51H59ClN8O4S2/c1-7-8-15-43(49(63)53-5)58(6)42-19-17-39(40-14-10-12-35(30-62)44(40)42)33-20-23-59(24-21-33)50-56-41-18-16-38(55-48(41)57-50)31-65-60-25-22-37(29-51(60,3)4)54-36-13-9-11-34(28-36)47-45(52)46(32(2)66-47)64-27-26-61/h7,9-14,16-19,26,28,30,33,37,43,54H,1,8,15,20-25,27,29,31H2,2-6H3,(H,53,63)(H,55,56,57)
• InChIKey: NDAPMQVXQROMSC-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 135.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.67
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide?

The IUPAC name of 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide (CID 176988291) is 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide.

What is the SMILES notation for 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide?

The canonical SMILES for 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N(C)c1ccc(C2CCN(c3nc4nc(CSN5CCC(Nc6cccc(-c7sc(C)c(OCC=O)c7Cl)c6)CC5(C)C)ccc4[nH]3)CC2)c2cccc(C=O)c12.

What is the InChIKey of 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide?

The InChIKey is NDAPMQVXQROMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59ClN8O4S2/c1-7-8-15-43(49(63)53-5)58(6)42-19-17-39(40-14-10-12-35(30-62)44(40)42)33-20-23-59(24-21-33)50-56-41-18-16-38(55-48(41)57-50)31-65-60-25-22-37(29-51(60,3)4)54-36-13-9-11-34(28-36)47-45(52)46(32(2)66-47)64-27-26-61/h7,9-14,16-19,26,28,30,33,37,43,54H,1,8,15,20-25,27,29,31H2,2-6H3,(H,53,63)(H,55,56,57).

What are the key properties of 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide?

2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide has a molecular weight of 947.67 g/mol, XLogP of 10.60, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[5-[[4-[3-[3-chloro-5-methyl-4-(2-oxoethoxy)thiophen-2-yl]anilino]-2,2-dimethylpiperidin-1-yl]sulfanylmethyl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-4-yl]-8-formylnaphthalen-1-yl]-methylamino]-N-methylhex-5-enamide is sourced from PubChem (CID 176988291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).