4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate

C27H32N6O7S — CID 176657500

About 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate

4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate (PubChem CID 176657500) has the molecular formula C27H32N6O7S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate
• PubChem CID: 176657500
• Molecular Formula: C27H32N6O7S
• Molecular Weight: 584.66 g/mol
• Exact Mass: 584.21
• IUPAC Name: 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)CC(NC(=O)c2cccc(-c3noc(C)n3)c2)C2CC[N+](C)(C(=O)[O-])CC2)nc1C
• InChI: InChI=1S/C27H32N6O7S/c1-5-39-25(36)22-15(2)28-26(41-22)31-21(34)14-20(17-9-11-33(4,12-10-17)27(37)38)30-24(35)19-8-6-7-18(13-19)23-29-16(3)40-32-23/h6-8,13,17,20H,5,9-12,14H2,1-4H3,(H2-,28,30,31,34,35,36,37,38)
• InChIKey: HIGDBIPZSJMARM-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 176.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.66
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate?

The IUPAC name of 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate (CID 176657500) is 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate.

What is the SMILES notation for 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate?

The canonical SMILES for 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate is CCOC(=O)c1sc(NC(=O)CC(NC(=O)c2cccc(-c3noc(C)n3)c2)C2CC[N+](C)(C(=O)[O-])CC2)nc1C.

What is the InChIKey of 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate?

The InChIKey is HIGDBIPZSJMARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O7S/c1-5-39-25(36)22-15(2)28-26(41-22)31-21(34)14-20(17-9-11-33(4,12-10-17)27(37)38)30-24(35)19-8-6-7-18(13-19)23-29-16(3)40-32-23/h6-8,13,17,20H,5,9-12,14H2,1-4H3,(H2-,28,30,31,34,35,36,37,38).

What are the key properties of 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate?

4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate has a molecular weight of 584.66 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 176657500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).