dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium

C18H22N3O3S+ — CID 7328120

About dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium

dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium (PubChem CID 7328120) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium
• PubChem CID: 7328120
• Molecular Formula: C18H22N3O3S+
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.14
• IUPAC Name: dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium
• SMILES: Cc1cccc2oc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)nc12
• InChI: InChI=1S/C18H21N3O3S/c1-12-5-4-6-14-16(12)20-18(24-14)25-11-13-7-8-15(23-13)17(22)19-9-10-21(2)3/h4-8H,9-11H2,1-3H3,(H,19,22)/p+1
• InChIKey: IMSUHMBWXOIBNC-UHFFFAOYSA-O
• XLogP: 1.90
• TPSA: 72.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium?

The IUPAC name of dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium (CID 7328120) is dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium.

What is the SMILES notation for dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium?

The canonical SMILES for dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium is Cc1cccc2oc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)nc12.

What is the InChIKey of dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium?

The InChIKey is IMSUHMBWXOIBNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-12-5-4-6-14-16(12)20-18(24-14)25-11-13-7-8-15(23-13)17(22)19-9-10-21(2)3/h4-8H,9-11H2,1-3H3,(H,19,22)/p+1.

What are the key properties of dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium?

dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium has a molecular weight of 360.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]ethyl]azanium is sourced from PubChem (CID 7328120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).