1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C29H35FN4O3S — CID 12002299

About 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 12002299) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 12002299
• Molecular Formula: C29H35FN4O3S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• SMILES: Cc1c(F)cc(C(=O)N[C@H](C)C(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1
• InChI: InChI=1S/C29H35FN4O3S/c1-16(2)18(4)33-26(36)20-13-22(17(3)24(30)14-20)21-9-8-19(25(35)32-15-29(5,6)7)12-23(21)27(37)34-28-31-10-11-38-28/h8-14,16,18H,15H2,1-7H3,(H,32,35)(H,33,36)(H,31,34,37)/t18-/m1/s1
• InChIKey: DVJQJGOTMJHJGF-GOSISDBHSA-N
• XLogP: 6.06
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 12002299) is 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is Cc1c(F)cc(C(=O)N[C@H](C)C(C)C)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1C(=O)Nc1nccs1.

What is the InChIKey of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is DVJQJGOTMJHJGF-GOSISDBHSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-16(2)18(4)33-26(36)20-13-22(17(3)24(30)14-20)21-9-8-19(25(35)32-15-29(5,6)7)12-23(21)27(37)34-28-31-10-11-38-28/h8-14,16,18H,15H2,1-7H3,(H,32,35)(H,33,36)(H,31,34,37)/t18-/m1/s1.

What are the key properties of 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 538.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 12002299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).