methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate

C27H29FN4O3S — CID 67231591

About methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate

methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate (PubChem CID 67231591) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate
• PubChem CID: 67231591
• Molecular Formula: C27H29FN4O3S
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.19
• IUPAC Name: methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate
• SMILES: COC(=O)CN(CCc1c[nH]c2ccc(F)cc12)C(=O)c1nc(N(C)C)sc1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C27H29FN4O3S/c1-16-6-7-18(12-17(16)2)25-24(30-27(36-25)31(3)4)26(34)32(15-23(33)35-5)11-10-19-14-29-22-9-8-20(28)13-21(19)22/h6-9,12-14,29H,10-11,15H2,1-5H3
• InChIKey: BJGHCRSYACQSJN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate?

The IUPAC name of methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate (CID 67231591) is methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate is COC(=O)CN(CCc1c[nH]c2ccc(F)cc12)C(=O)c1nc(N(C)C)sc1-c1ccc(C)c(C)c1.

What is the InChIKey of methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate?

The InChIKey is BJGHCRSYACQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-16-6-7-18(12-17(16)2)25-24(30-27(36-25)31(3)4)26(34)32(15-23(33)35-5)11-10-19-14-29-22-9-8-20(28)13-21(19)22/h6-9,12-14,29H,10-11,15H2,1-5H3.

What are the key properties of methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate?

methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate has a molecular weight of 508.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(dimethylamino)-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carbonyl]-[2-(5-fluoro-1H-indol-3-yl)ethyl]amino]acetate is sourced from PubChem (CID 67231591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).