N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide

C21H22N4O3S2 — CID 90527111

About N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide (PubChem CID 90527111) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
• PubChem CID: 90527111
• Molecular Formula: C21H22N4O3S2
• Molecular Weight: 442.57 g/mol
• Exact Mass: 442.11
• IUPAC Name: N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
• SMILES: CCOc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4cccs4)sc3C2)cc1
• InChI: InChI=1S/C21H22N4O3S2/c1-2-28-15-7-5-14(6-8-15)22-19(26)13-25-10-9-16-18(12-25)30-21(23-16)24-20(27)17-4-3-11-29-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: NVBNBSZJXNKALK-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide (CID 90527111) is N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide is CCOc1ccc(NC(=O)CN2CCc3nc(NC(=O)c4cccs4)sc3C2)cc1.

What is the InChIKey of N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide?

The InChIKey is NVBNBSZJXNKALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-28-15-7-5-14(6-8-15)22-19(26)13-25-10-9-16-18(12-25)30-21(23-16)24-20(27)17-4-3-11-29-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,26)(H,23,24,27).

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

N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90527111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).