N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

C19H32IN5O2S — CID 110038828

About N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110038828) has the molecular formula C19H32IN5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 110038828
• Molecular Formula: C19H32IN5O2S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.13
• IUPAC Name: N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CN(C)C(=O)C/N=C(\NCC1CCCO1)N(C)Cc1nc2c(s1)CCCC2.I
• InChI: InChI=1S/C19H31N5O2S.HI/c1-23(2)18(25)12-21-19(20-11-14-7-6-10-26-14)24(3)13-17-22-15-8-4-5-9-16(15)27-17;/h14H,4-13H2,1-3H3,(H,20,21);1H
• InChIKey: ZJTFYULJNKRHOT-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 70.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide (CID 110038828) is N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCO1)N(C)Cc1nc2c(s1)CCCC2.I.

What is the InChIKey of N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is ZJTFYULJNKRHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S.HI/c1-23(2)18(25)12-21-19(20-11-14-7-6-10-26-14)24(3)13-17-22-15-8-4-5-9-16(15)27-17;/h14H,4-13H2,1-3H3,(H,20,21);1H.

What are the key properties of N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-(oxolan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).