methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone

C33H46N4O4S — CID 166471639

About methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone

methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone (PubChem CID 166471639) has the molecular formula C33H46N4O4S and a molecular weight of 594.82 g/mol. Its IUPAC name is methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone
• PubChem CID: 166471639
• Molecular Formula: C33H46N4O4S
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.32
• IUPAC Name: methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone
• SMILES: CCCc1ccc2nc(C(C)=O)sc2c1.COC(=O)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)C(C)C
• InChI: InChI=1S/C21H33N3O3.C12H13NOS/c1-15(2)18(21(26)27-3)12-14-22-19(25)9-5-4-8-17-11-10-16-7-6-13-23-20(16)24-17;1-3-4-9-5-6-10-11(7-9)15-12(13-10)8(2)14/h10-11,15,18H,4-9,12-14H2,1-3H3,(H,22,25)(H,23,24);5-7H,3-4H2,1-2H3
• InChIKey: STVUUWNEQYGNNI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone?

The IUPAC name of methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone (CID 166471639) is methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone.

What is the SMILES notation for methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone?

The canonical SMILES for methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone is CCCc1ccc2nc(C(C)=O)sc2c1.COC(=O)C(CCNC(=O)CCCCc1ccc2c(n1)NCCC2)C(C)C.

What is the InChIKey of methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone?

The InChIKey is STVUUWNEQYGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.C12H13NOS/c1-15(2)18(21(26)27-3)12-14-22-19(25)9-5-4-8-17-11-10-16-7-6-13-23-20(16)24-17;1-3-4-9-5-6-10-11(7-9)15-12(13-10)8(2)14/h10-11,15,18H,4-9,12-14H2,1-3H3,(H,22,25)(H,23,24);5-7H,3-4H2,1-2H3.

What are the key properties of methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone?

methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone has a molecular weight of 594.82 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoate;1-(6-propyl-1,3-benzothiazol-2-yl)ethanone is sourced from PubChem (CID 166471639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).