4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

C22H27N3O2S — CID 9292151

About 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (PubChem CID 9292151) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• PubChem CID: 9292151
• Molecular Formula: C22H27N3O2S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.18
• IUPAC Name: 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• SMILES: COc1ccccc1CNc1nc(-c2cc(C)n(C[C@H]3CCCO3)c2C)cs1
• InChI: InChI=1S/C22H27N3O2S/c1-15-11-19(16(2)25(15)13-18-8-6-10-27-18)20-14-28-22(24-20)23-12-17-7-4-5-9-21(17)26-3/h4-5,7,9,11,14,18H,6,8,10,12-13H2,1-3H3,(H,23,24)/t18-/m1/s1
• InChIKey: PFCLHNYZYRYWMP-GOSISDBHSA-N
• XLogP: 5.03
• TPSA: 48.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine (CID 9292151) is 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is COc1ccccc1CNc1nc(-c2cc(C)n(C[C@H]3CCCO3)c2C)cs1.

What is the InChIKey of 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

The InChIKey is PFCLHNYZYRYWMP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-11-19(16(2)25(15)13-18-8-6-10-27-18)20-14-28-22(24-20)23-12-17-7-4-5-9-21(17)26-3/h4-5,7,9,11,14,18H,6,8,10,12-13H2,1-3H3,(H,23,24)/t18-/m1/s1.

What are the key properties of 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine?

4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine has a molecular weight of 397.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-[(2-methoxyphenyl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 9292151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).