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

C20H18N4O5S — CID 90531735

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

N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide (PubChem CID 90531735) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide
• PubChem CID: 90531735
• Molecular Formula: C20H18N4O5S
• Molecular Weight: 426.45 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide
• SMILES: O=C(CN1CCc2nc(NC(=O)c3ccoc3)sc2C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N4O5S/c25-18(21-13-1-2-15-16(7-13)29-11-28-15)9-24-5-3-14-17(8-24)30-20(22-14)23-19(26)12-4-6-27-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,21,25)(H,22,23,26)
• InChIKey: OFRGDICLAINMOL-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 105.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.45
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide (CID 90531735) is N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide.

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

The canonical SMILES for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide is O=C(CN1CCc2nc(NC(=O)c3ccoc3)sc2C1)Nc1ccc2c(c1)OCO2.

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

The InChIKey is OFRGDICLAINMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c25-18(21-13-1-2-15-16(7-13)29-11-28-15)9-24-5-3-14-17(8-24)30-20(22-14)23-19(26)12-4-6-27-10-12/h1-2,4,6-7,10H,3,5,8-9,11H2,(H,21,25)(H,22,23,26).

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

N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-3-carboxamide is sourced from PubChem (CID 90531735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).