N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine

C18H23N3O4S — CID 28634943

About N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine

N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine (PubChem CID 28634943) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
• PubChem CID: 28634943
• Molecular Formula: C18H23N3O4S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.14
• IUPAC Name: N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine
• SMILES: C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1
• InChI: InChI=1S/C18H23N3O4S/c1-3-8-20(13-16-6-4-9-24-16)12-15-11-19-18(26(2,22)23)21(15)14-17-7-5-10-25-17/h1,4,6,9,11,17H,5,7-8,10,12-14H2,2H3/t17-/m1/s1
• InChIKey: NZUNTLXCGQGDNG-QGZVFWFLSA-N
• XLogP: 1.69
• TPSA: 77.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine?

The IUPAC name of N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine (CID 28634943) is N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine.

What is the SMILES notation for N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine?

The canonical SMILES for N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine is C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1.

What is the InChIKey of N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine?

The InChIKey is NZUNTLXCGQGDNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-8-20(13-16-6-4-9-24-16)12-15-11-19-18(26(2,22)23)21(15)14-17-7-5-10-25-17/h1,4,6,9,11,17H,5,7-8,10,12-14H2,2H3/t17-/m1/s1.

What are the key properties of N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine?

N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine has a molecular weight of 377.47 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-N-[[2-methylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 28634943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).