2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

C32H43N5O4S3 — CID 161489873

About 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 161489873) has the molecular formula C32H43N5O4S3 and a molecular weight of 657.93 g/mol. Its IUPAC name is 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• PubChem CID: 161489873
• Molecular Formula: C32H43N5O4S3
• Molecular Weight: 657.93 g/mol
• Exact Mass: 657.25
• IUPAC Name: 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• SMILES: COCc1cnc(C(C)(C)C)s1.COCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1
• InChI: InChI=1S/C23H28N4O3S2.C9H15NOS/c1-30-13-21-25-12-19(32-21)16(11-22(28)29)10-18-14-31-20(26-18)6-2-5-17-8-7-15-4-3-9-24-23(15)27-17;1-9(2,3)8-10-5-7(12-8)6-11-4/h7-8,12,14,16H,2-6,9-11,13H2,1H3,(H,24,27)(H,28,29);5H,6H2,1-4H3
• InChIKey: WFLRRBAJSGSPAK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 119.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The IUPAC name of 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 161489873) is 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

What is the SMILES notation for 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The canonical SMILES for 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is COCc1cnc(C(C)(C)C)s1.COCc1ncc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)s1.

What is the InChIKey of 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The InChIKey is WFLRRBAJSGSPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2.C9H15NOS/c1-30-13-21-25-12-19(32-21)16(11-22(28)29)10-18-14-31-20(26-18)6-2-5-17-8-7-15-4-3-9-24-23(15)27-17;1-9(2,3)8-10-5-7(12-8)6-11-4/h7-8,12,14,16H,2-6,9-11,13H2,1H3,(H,24,27)(H,28,29);5H,6H2,1-4H3.

What are the key properties of 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 657.93 g/mol, XLogP of 7.06, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-1,3-thiazol-5-yl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 161489873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).