N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide

C21H30IN5O3S — CID 111867055

About N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111867055) has the molecular formula C21H30IN5O3S and a molecular weight of 559.47 g/mol. Its IUPAC name is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111867055
• Molecular Formula: C21H30IN5O3S
• Molecular Weight: 559.47 g/mol
• Exact Mass: 559.11
• IUPAC Name: N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide
• SMILES: Cc1ncsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.I
• InChI: InChI=1S/C21H29N5O3S.HI/c1-14-18(30-13-24-14)11-22-20(23-12-19(27)26-21(2,3)4)25-15-6-7-16-17(10-15)29-9-5-8-28-16;/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,26,27)(H2,22,23,25);1H
• InChIKey: WKYGIYIRQHALGZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 96.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide (CID 111867055) is N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide is Cc1ncsc1CN/C(=N\CC(=O)NC(C)(C)C)Nc1ccc2c(c1)OCCCO2.I.

What is the InChIKey of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide?

The InChIKey is WKYGIYIRQHALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S.HI/c1-14-18(30-13-24-14)11-22-20(23-12-19(27)26-21(2,3)4)25-15-6-7-16-17(10-15)29-9-5-8-28-16;/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,26,27)(H2,22,23,25);1H.

What are the key properties of N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide?

N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[(4-methyl-1,3-thiazol-5-yl)methylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111867055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).