4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C29H34FN5O3S — CID 12002441

About 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002441) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 12002441
• Molecular Formula: C29H34FN5O3S
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.24
• IUPAC Name: 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)CN(C)C)cc1C(=O)Nc1nccs1
• InChI: InChI=1S/C29H34FN5O3S/c1-17-22(13-19(14-24(17)30)26(37)33-20-7-8-20)21-9-6-18(25(36)32-15-29(2,3)16-35(4)5)12-23(21)27(38)34-28-31-10-11-39-28/h6,9-14,20H,7-8,15-16H2,1-5H3,(H,32,36)(H,33,37)(H,31,34,38)
• InChIKey: DBYPQYDMJAUZQS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002441) is 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)CN(C)C)cc1C(=O)Nc1nccs1.

What is the InChIKey of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is DBYPQYDMJAUZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-17-22(13-19(14-24(17)30)26(37)33-20-7-8-20)21-9-6-18(25(36)32-15-29(2,3)16-35(4)5)12-23(21)27(38)34-28-31-10-11-39-28/h6,9-14,20H,7-8,15-16H2,1-5H3,(H,32,36)(H,33,37)(H,31,34,38).

What are the key properties of 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 551.69 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).