[(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H25ClN4O2S — CID 70292722

About [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 70292722) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 70292722
• Molecular Formula: C25H25ClN4O2S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.14
• IUPAC Name: [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2C[C@@H](C)C(C)[C@H]2CNc2nc3ccccc3o2)c(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C25H25ClN4O2S/c1-14-13-30(20(15(14)2)12-27-25-29-19-9-4-5-10-21(19)32-25)24(31)22-23(33-16(3)28-22)17-7-6-8-18(26)11-17/h4-11,14-15,20H,12-13H2,1-3H3,(H,27,29)/t14-,15?,20-/m1/s1
• InChIKey: BLHWGCYPFCRHDJ-GMOTXPODSA-N
• XLogP: 6.12
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 70292722) is [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@@H](C)C(C)[C@H]2CNc2nc3ccccc3o2)c(-c2cccc(Cl)c2)s1.

What is the InChIKey of [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is BLHWGCYPFCRHDJ-GMOTXPODSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-14-13-30(20(15(14)2)12-27-25-29-19-9-4-5-10-21(19)32-25)24(31)22-23(33-16(3)28-22)17-7-6-8-18(26)11-17/h4-11,14-15,20H,12-13H2,1-3H3,(H,27,29)/t14-,15?,20-/m1/s1.

What are the key properties of [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 481.02 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3,4-dimethylpyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 70292722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).