diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium

C23H32N3O3S+ — CID 7413313

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

diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium (PubChem CID 7413313) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium.

Molecular Properties

• Compound Name: diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium
• PubChem CID: 7413313
• Molecular Formula: C23H32N3O3S+
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.22
• IUPAC Name: diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium
• SMILES: CC[NH+](CC)CCC[C@@H](C)NC(=O)c1ccc(CSc2nc3cc(C)ccc3o2)o1
• InChI: InChI=1S/C23H31N3O3S/c1-5-26(6-2)13-7-8-17(4)24-22(27)21-12-10-18(28-21)15-30-23-25-19-14-16(3)9-11-20(19)29-23/h9-12,14,17H,5-8,13,15H2,1-4H3,(H,24,27)/p+1/t17-/m1/s1
• InChIKey: SMFSGCVNJGIQFG-QGZVFWFLSA-O
• XLogP: 3.84
• TPSA: 72.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium (CID 7413313) is diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium.

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

The canonical SMILES for diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium is CC[NH+](CC)CCC[C@@H](C)NC(=O)c1ccc(CSc2nc3cc(C)ccc3o2)o1.

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

The InChIKey is SMFSGCVNJGIQFG-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-5-26(6-2)13-7-8-17(4)24-22(27)21-12-10-18(28-21)15-30-23-25-19-14-16(3)9-11-20(19)29-23/h9-12,14,17H,5-8,13,15H2,1-4H3,(H,24,27)/p+1/t17-/m1/s1.

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

diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium has a molecular weight of 430.59 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[(4R)-4-[[5-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]amino]pentyl]azanium is sourced from PubChem (CID 7413313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).