N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

C30H29N3O4S — CID 71292646

About N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide

N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (PubChem CID 71292646) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
• PubChem CID: 71292646
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
• SMILES: CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)c2ccc(COc3ccc4nc(C#N)sc4c3)cc2)=C(C)C1=O
• InChI: InChI=1S/C30H29N3O4S/c1-17-18(2)29(36)27(19(3)28(17)35)30(4,5)14-26(34)33(6)21-9-7-20(8-10-21)16-37-22-11-12-23-24(13-22)38-25(15-31)32-23/h7-13H,14,16H2,1-6H3
• InChIKey: HSECLNBCRFXEIT-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 100.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The IUPAC name of N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide (CID 71292646) is N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide.

What is the SMILES notation for N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The canonical SMILES for N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(C)c2ccc(COc3ccc4nc(C#N)sc4c3)cc2)=C(C)C1=O.

What is the InChIKey of N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

The InChIKey is HSECLNBCRFXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-17-18(2)29(36)27(19(3)28(17)35)30(4,5)14-26(34)33(6)21-9-7-20(8-10-21)16-37-22-11-12-23-24(13-22)38-25(15-31)32-23/h7-13H,14,16H2,1-6H3.

What are the key properties of N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide?

N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide has a molecular weight of 527.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide is sourced from PubChem (CID 71292646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).