[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone

C23H26N4O2S — CID 87952780

About [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone

[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (PubChem CID 87952780) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
• PubChem CID: 87952780
• Molecular Formula: C23H26N4O2S
• Molecular Weight: 422.55 g/mol
• Exact Mass: 422.18
• IUPAC Name: [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone
• SMILES: Cc1cccc(C(=O)c2sc(Nc3ccc(O[C@@H](C)C4CCCN4)cc3)nc2N)c1
• InChI: InChI=1S/C23H26N4O2S/c1-14-5-3-6-16(13-14)20(28)21-22(24)27-23(30-21)26-17-8-10-18(11-9-17)29-15(2)19-7-4-12-25-19/h3,5-6,8-11,13,15,19,25H,4,7,12,24H2,1-2H3,(H,26,27)/t15-,19?/m0/s1
• InChIKey: VYFBYHRLDLCUEF-FUKCDUGKSA-N
• XLogP: 4.53
• TPSA: 89.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?

The IUPAC name of [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone (CID 87952780) is [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone.

What is the SMILES notation for [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?

The canonical SMILES for [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2sc(Nc3ccc(O[C@@H](C)C4CCCN4)cc3)nc2N)c1.

What is the InChIKey of [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?

The InChIKey is VYFBYHRLDLCUEF-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-14-5-3-6-16(13-14)20(28)21-22(24)27-23(30-21)26-17-8-10-18(11-9-17)29-15(2)19-7-4-12-25-19/h3,5-6,8-11,13,15,19,25H,4,7,12,24H2,1-2H3,(H,26,27)/t15-,19?/m0/s1.

What are the key properties of [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone?

[4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone has a molecular weight of 422.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[(1S)-1-pyrrolidin-2-ylethoxy]anilino]-1,3-thiazol-5-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 87952780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).