N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine

C38H41N9O2S — CID 66610823

About N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine

N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine (PubChem CID 66610823) has the molecular formula C38H41N9O2S and a molecular weight of 687.87 g/mol. Its IUPAC name is N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine
• PubChem CID: 66610823
• Molecular Formula: C38H41N9O2S
• Molecular Weight: 687.87 g/mol
• Exact Mass: 687.31
• IUPAC Name: N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)N4CCNCC4)cnc3Nc3ccc4scnc4c3)n2)cc1
• InChI: InChI=1S/C38H41N9O2S/c1-25(46-17-15-39-16-18-46)29-19-33(36(40-21-29)44-30-9-14-35-34(20-30)41-24-50-35)37-42-26(2)43-38(45-37)47(22-27-5-10-31(48-3)11-6-27)23-28-7-12-32(49-4)13-8-28/h5-14,19-21,24-25,39H,15-18,22-23H2,1-4H3,(H,40,44)
• InChIKey: ITGOIUBNJIYCJJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 113.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	687.87
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?

The IUPAC name of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine (CID 66610823) is N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine.

What is the SMILES notation for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?

The canonical SMILES for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)nc(-c3cc(C(C)N4CCNCC4)cnc3Nc3ccc4scnc4c3)n2)cc1.

What is the InChIKey of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?

The InChIKey is ITGOIUBNJIYCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N9O2S/c1-25(46-17-15-39-16-18-46)29-19-33(36(40-21-29)44-30-9-14-35-34(20-30)41-24-50-35)37-42-26(2)43-38(45-37)47(22-27-5-10-31(48-3)11-6-27)23-28-7-12-32(49-4)13-8-28/h5-14,19-21,24-25,39H,15-18,22-23H2,1-4H3,(H,40,44).

What are the key properties of N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine?

N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine has a molecular weight of 687.87 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[bis[(4-methoxyphenyl)methyl]amino]-6-methyl-1,3,5-triazin-2-yl]-5-(1-piperazin-1-ylethyl)-2-pyridinyl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 66610823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).