N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide

C20H16N4O4S2 — CID 90526404

About N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide

N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide (PubChem CID 90526404) has the molecular formula C20H16N4O4S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
• PubChem CID: 90526404
• Molecular Formula: C20H16N4O4S2
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.06
• IUPAC Name: N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3o1)CC2)c1ccco1
• InChI: InChI=1S/C20H16N4O4S2/c25-17(11-29-20-22-12-4-1-2-5-14(12)28-20)24-8-7-13-16(10-24)30-19(21-13)23-18(26)15-6-3-9-27-15/h1-6,9H,7-8,10-11H2,(H,21,23,26)
• InChIKey: CIHBWEUUMLVFDO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide?

The IUPAC name of N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide (CID 90526404) is N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide is O=C(Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3o1)CC2)c1ccco1.

What is the InChIKey of N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide?

The InChIKey is CIHBWEUUMLVFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S2/c25-17(11-29-20-22-12-4-1-2-5-14(12)28-20)24-8-7-13-16(10-24)30-19(21-13)23-18(26)15-6-3-9-27-15/h1-6,9H,7-8,10-11H2,(H,21,23,26).

What are the key properties of N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide?

N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 90526404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).