3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C54H53F2N7O7S2 — CID 160973296

About 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 160973296) has the molecular formula C54H53F2N7O7S2 and a molecular weight of 1014.19 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 160973296
• Molecular Formula: C54H53F2N7O7S2
• Molecular Weight: 1014.19 g/mol
• Exact Mass: 1013.34
• IUPAC Name: 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• SMILES: Cc1c(F)cc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
• InChI: InChI=1S/C30H29FN4O3S.C24H24FN3O4S/c1-18-23(15-20(16-25(18)31)27(37)34-21-8-6-5-7-9-21)22-11-10-19(26(36)33-17-30(2,3)4)14-24(22)28(38)35-29-32-12-13-39-29;1-13-17(10-15(22(31)32)11-19(13)25)16-6-5-14(20(29)27-12-24(2,3)4)9-18(16)21(30)28-23-26-7-8-33-23/h5-16H,17H2,1-4H3,(H,33,36)(H,34,37)(H,32,35,38);5-11H,12H2,1-4H3,(H,27,29)(H,31,32)(H,26,28,30)
• InChIKey: SYNQVFQVIIFLTN-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 208.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.19
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 160973296) is 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)Nc2ccccc2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.Cc1c(F)cc(C(=O)O)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.

What is the InChIKey of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is SYNQVFQVIIFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S.C24H24FN3O4S/c1-18-23(15-20(16-25(18)31)27(37)34-21-8-6-5-7-9-21)22-11-10-19(26(36)33-17-30(2,3)4)14-24(22)28(38)35-29-32-12-13-39-29;1-13-17(10-15(22(31)32)11-19(13)25)16-6-5-14(20(29)27-12-24(2,3)4)9-18(16)21(30)28-23-26-7-8-33-23/h5-16H,17H2,1-4H3,(H,33,36)(H,34,37)(H,32,35,38);5-11H,12H2,1-4H3,(H,27,29)(H,31,32)(H,26,28,30).

What are the key properties of 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 1014.19 g/mol, XLogP of 11.52, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 160973296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).