tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C22H26N4O3S2 — CID 24631600

About tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 24631600) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• PubChem CID: 24631600
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2C1
• InChI: InChI=1S/C22H26N4O3S2/c1-22(2,3)29-21(28)26-12-11-15-17(13-26)31-20(24-15)25-18(27)9-6-10-19-23-14-7-4-5-8-16(14)30-19/h4-5,7-8H,6,9-13H2,1-3H3,(H,24,25,27)
• InChIKey: YMRCCQINHFDRFH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 24631600) is tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(NC(=O)CCCc3nc4ccccc4s3)sc2C1.

What is the InChIKey of tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

The InChIKey is YMRCCQINHFDRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-22(2,3)29-21(28)26-12-11-15-17(13-26)31-20(24-15)25-18(27)9-6-10-19-23-14-7-4-5-8-16(14)30-19/h4-5,7-8H,6,9-13H2,1-3H3,(H,24,25,27).

What are the key properties of tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?

tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 458.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 24631600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).