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

C17H16N4O4S2 — CID 90528752

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

methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (PubChem CID 90528752) has the molecular formula C17H16N4O4S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• PubChem CID: 90528752
• Molecular Formula: C17H16N4O4S2
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.06
• IUPAC Name: methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)CN(C(=O)CSc1nc3ccccc3o1)CC2
• InChI: InChI=1S/C17H16N4O4S2/c1-24-16(23)20-15-18-11-6-7-21(8-13(11)27-15)14(22)9-26-17-19-10-4-2-3-5-12(10)25-17/h2-5H,6-9H2,1H3,(H,18,20,23)
• InChIKey: NXOLBFKZYQBDAU-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate (CID 90528752) is methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate.

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

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

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

The InChIKey is NXOLBFKZYQBDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S2/c1-24-16(23)20-15-18-11-6-7-21(8-13(11)27-15)14(22)9-26-17-19-10-4-2-3-5-12(10)25-17/h2-5H,6-9H2,1H3,(H,18,20,23).

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

methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate is sourced from PubChem (CID 90528752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).