2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide

C28H30N4O5S — CID 164609881

About 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide

2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide (PubChem CID 164609881) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide
• PubChem CID: 164609881
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide
• SMILES: COc1ccc([C@H](C)NC(=O)CNc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1
• InChI: InChI=1S/C28H30N4O5S/c1-16-23(36-4)13-11-21(26(16)37-5)27(34)31-19-8-12-22-24(14-19)38-28(32-22)29-15-25(33)30-17(2)18-6-9-20(35-3)10-7-18/h6-14,17H,15H2,1-5H3,(H,29,32)(H,30,33)(H,31,34)/t17-/m0/s1
• InChIKey: WXBODPLSYAHBAQ-KRWDZBQOSA-N
• XLogP: 5.17
• TPSA: 110.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The IUPAC name of 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide (CID 164609881) is 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide.

What is the SMILES notation for 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The canonical SMILES for 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide is COc1ccc([C@H](C)NC(=O)CNc2nc3ccc(NC(=O)c4ccc(OC)c(C)c4OC)cc3s2)cc1.

What is the InChIKey of 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide?

The InChIKey is WXBODPLSYAHBAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-16-23(36-4)13-11-21(26(16)37-5)27(34)31-19-8-12-22-24(14-19)38-28(32-22)29-15-25(33)30-17(2)18-6-9-20(35-3)10-7-18/h6-14,17H,15H2,1-5H3,(H,29,32)(H,30,33)(H,31,34)/t17-/m0/s1.

What are the key properties of 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide?

2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide has a molecular weight of 534.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethoxy-N-[2-[[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-oxoethyl]amino]-1,3-benzothiazol-6-yl]-3-methylbenzamide is sourced from PubChem (CID 164609881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).