5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide

C20H22N4O2S — CID 126440905

About 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide

5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 126440905) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 126440905
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1cc(C)n(C[C@H](C)NC(=O)c2cccc(-c3ccc(C(N)=O)s3)c2)n1
• InChI: InChI=1S/C20H22N4O2S/c1-12-9-14(3)24(23-12)11-13(2)22-20(26)16-6-4-5-15(10-16)17-7-8-18(27-17)19(21)25/h4-10,13H,11H2,1-3H3,(H2,21,25)(H,22,26)/t13-/m0/s1
• InChIKey: NKCLPTJVBLEDCE-ZDUSSCGKSA-N
• XLogP: 3.15
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 126440905) is 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide is Cc1cc(C)n(C[C@H](C)NC(=O)c2cccc(-c3ccc(C(N)=O)s3)c2)n1.

What is the InChIKey of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?

The InChIKey is NKCLPTJVBLEDCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-9-14(3)24(23-12)11-13(2)22-20(26)16-6-4-5-15(10-16)17-7-8-18(27-17)19(21)25/h4-10,13H,11H2,1-3H3,(H2,21,25)(H,22,26)/t13-/m0/s1.

What are the key properties of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?

5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 126440905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).