N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide

C27H29FN4O5S — CID 3535161

About N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide

N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide (PubChem CID 3535161) has the molecular formula C27H29FN4O5S and a molecular weight of 540.62 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
• PubChem CID: 3535161
• Molecular Formula: C27H29FN4O5S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide
• SMILES: COc1ccc(CCNC(=O)Cc2csc(NC(=O)CN(C(=O)c3ccc(F)cc3)C3CC3)n2)cc1OC
• InChI: InChI=1S/C27H29FN4O5S/c1-36-22-10-3-17(13-23(22)37-2)11-12-29-24(33)14-20-16-38-27(30-20)31-25(34)15-32(21-8-9-21)26(35)18-4-6-19(28)7-5-18/h3-7,10,13,16,21H,8-9,11-12,14-15H2,1-2H3,(H,29,33)(H,30,31,34)
• InChIKey: MKNWMYXQFYMPKU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide (CID 3535161) is N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?

The canonical SMILES for N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide is COc1ccc(CCNC(=O)Cc2csc(NC(=O)CN(C(=O)c3ccc(F)cc3)C3CC3)n2)cc1OC.

What is the InChIKey of N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?

The InChIKey is MKNWMYXQFYMPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O5S/c1-36-22-10-3-17(13-23(22)37-2)11-12-29-24(33)14-20-16-38-27(30-20)31-25(34)15-32(21-8-9-21)26(35)18-4-6-19(28)7-5-18/h3-7,10,13,16,21H,8-9,11-12,14-15H2,1-2H3,(H,29,33)(H,30,31,34).

What are the key properties of N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide?

N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide has a molecular weight of 540.62 g/mol, XLogP of 3.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluorobenzamide is sourced from PubChem (CID 3535161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).