N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide

C50H66ClN11O8S2 — CID 177124183

About N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide

N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 177124183) has the molecular formula C50H66ClN11O8S2 and a molecular weight of 1048.73 g/mol. Its IUPAC name is N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 177124183
• Molecular Formula: C50H66ClN11O8S2
• Molecular Weight: 1048.73 g/mol
• Exact Mass: 1047.42
• IUPAC Name: N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCCCCCCCC(=O)N5CCC(C(=O)Nc6ncc(SCc7ncc(C(C)(C)C)o7)s6)CC5)CC4)ncc3Cl)cc(OC)c2n(C)c1=O
• InChI: InChI=1S/C50H66ClN11O8S2/c1-50(2,3)38-27-54-40(70-38)30-71-42-28-56-49(72-42)59-46(66)32-14-19-61(20-15-32)41(64)13-11-9-7-8-10-12-18-53-45(65)31-16-21-62(22-17-31)48-55-26-35(51)44(58-48)57-34-23-33-24-37(69-29-39(63)52-4)47(67)60(5)43(33)36(25-34)68-6/h23-28,31-32H,7-22,29-30H2,1-6H3,(H,52,63)(H,53,65)(H,55,57,58)(H,56,59,66)
• InChIKey: FVQVRSYQIPSFDE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 228.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.73
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide (CID 177124183) is N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)NCCCCCCCCC(=O)N5CCC(C(=O)Nc6ncc(SCc7ncc(C(C)(C)C)o7)s6)CC5)CC4)ncc3Cl)cc(OC)c2n(C)c1=O.

What is the InChIKey of N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide?

The InChIKey is FVQVRSYQIPSFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66ClN11O8S2/c1-50(2,3)38-27-54-40(70-38)30-71-42-28-56-49(72-42)59-46(66)32-14-19-61(20-15-32)41(64)13-11-9-7-8-10-12-18-53-45(65)31-16-21-62(22-17-31)48-55-26-35(51)44(58-48)57-34-23-33-24-37(69-29-39(63)52-4)47(67)60(5)43(33)36(25-34)68-6/h23-28,31-32H,7-22,29-30H2,1-6H3,(H,52,63)(H,53,65)(H,55,57,58)(H,56,59,66).

What are the key properties of N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide?

N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 1048.73 g/mol, XLogP of 7.83, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[4-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]piperidin-1-yl]-9-oxononyl]-1-[5-chloro-4-[[8-methoxy-1-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 177124183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).