N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

C30H34N4O6S2 — CID 90655317

About N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide

N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 90655317) has the molecular formula C30H34N4O6S2 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

• Compound Name: N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• PubChem CID: 90655317
• Molecular Formula: C30H34N4O6S2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide
• SMILES: COCCN(CCOC)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1
• InChI: InChI=1S/C30H34N4O6S2/c1-21-6-5-11-31-28(21)22-16-23(18-26(17-22)40-25-7-9-27(10-8-25)42(4,36)37)29(35)33-30-32-24(20-41-30)19-34(12-14-38-2)13-15-39-3/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,32,33,35)
• InChIKey: ZZZTVFIRYKAQHZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The IUPAC name of N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide (CID 90655317) is N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide.

What is the SMILES notation for N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The canonical SMILES for N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is COCCN(CCOC)Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(-c3ncccc3C)c2)n1.

What is the InChIKey of N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

The InChIKey is ZZZTVFIRYKAQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6S2/c1-21-6-5-11-31-28(21)22-16-23(18-26(17-22)40-25-7-9-27(10-8-25)42(4,36)37)29(35)33-30-32-24(20-41-30)19-34(12-14-38-2)13-15-39-3/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,32,33,35).

What are the key properties of N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide?

N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 610.76 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[bis(2-methoxyethyl)amino]methyl]-1,3-thiazol-2-yl]-3-(3-methyl-2-pyridinyl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 90655317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).