N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide

C21H19N5O5S2 — CID 3560325

About N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 3560325) has the molecular formula C21H19N5O5S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
• PubChem CID: 3560325
• Molecular Formula: C21H19N5O5S2
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.08
• IUPAC Name: N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC
• InChI: InChI=1S/C21H19N5O5S2/c1-29-14-8-7-12(9-15(14)30-2)19(28)22-10-18-25-26-21(31-18)32-11-17(27)24-20-23-13-5-3-4-6-16(13)33-20/h3-9H,10-11H2,1-2H3,(H,22,28)(H,23,24,27)
• InChIKey: QGXXUOSMTSEHNS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide (CID 3560325) is N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc4ccccc4s3)o2)cc1OC.

What is the InChIKey of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?

The InChIKey is QGXXUOSMTSEHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S2/c1-29-14-8-7-12(9-15(14)30-2)19(28)22-10-18-25-26-21(31-18)32-11-17(27)24-20-23-13-5-3-4-6-16(13)33-20/h3-9H,10-11H2,1-2H3,(H,22,28)(H,23,24,27).

What are the key properties of N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide?

N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 485.55 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3560325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).