5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide

C21H31N7OS — CID 58465012

About 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 58465012) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 58465012
• Molecular Formula: C21H31N7OS
• Molecular Weight: 429.59 g/mol
• Exact Mass: 429.23
• IUPAC Name: 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(C3=CCCCCC3)sc2N)c1N1CCC[C@@H](N)CC1
• InChI: InChI=1S/C21H31N7OS/c1-27-21(28-11-6-9-15(22)10-12-28)16(13-24-27)25-19(29)17-18(23)30-20(26-17)14-7-4-2-3-5-8-14/h7,13,15H,2-6,8-12,22-23H2,1H3,(H,25,29)/t15-/m1/s1
• InChIKey: OMDMZUYQFRGCIY-OAHLLOKOSA-N
• XLogP: 3.38
• TPSA: 115.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.59
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide (CID 58465012) is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(C3=CCCCCC3)sc2N)c1N1CCC[C@@H](N)CC1.

What is the InChIKey of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is OMDMZUYQFRGCIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N7OS/c1-27-21(28-11-6-9-15(22)10-12-28)16(13-24-27)25-19(29)17-18(23)30-20(26-17)14-7-4-2-3-5-8-14/h7,13,15H,2-6,8-12,22-23H2,1H3,(H,25,29)/t15-/m1/s1.

What are the key properties of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide?

5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(cyclohepten-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58465012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).