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

C18H31N5OS — CID 110038803

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

N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide (PubChem CID 110038803) has the molecular formula C18H31N5OS and a molecular weight of 365.55 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
• PubChem CID: 110038803
• Molecular Formula: C18H31N5OS
• Molecular Weight: 365.55 g/mol
• Exact Mass: 365.22
• IUPAC Name: N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide
• SMILES: CC(C)CN/C(=N\CC(=O)N(C)C)N(C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H31N5OS/c1-13(2)10-19-18(20-11-17(24)22(3)4)23(5)12-16-21-14-8-6-7-9-15(14)25-16/h13H,6-12H2,1-5H3,(H,19,20)
• InChIKey: VWOSMWFYONKXHY-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 60.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.55
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide?

The IUPAC name of N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide (CID 110038803) is N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide.

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

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

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

The InChIKey is VWOSMWFYONKXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS/c1-13(2)10-19-18(20-11-17(24)22(3)4)23(5)12-16-21-14-8-6-7-9-15(14)25-16/h13H,6-12H2,1-5H3,(H,19,20).

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

N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide has a molecular weight of 365.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[(2-methylpropylamino)-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]acetamide is sourced from PubChem (CID 110038803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).