N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

C21H21F2N5O3S — CID 31519802

About N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 31519802) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
• PubChem CID: 31519802
• Molecular Formula: C21H21F2N5O3S
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.13
• IUPAC Name: N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
• SMILES: COc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1
• InChI: InChI=1S/C21H21F2N5O3S/c1-13-18(19-25-11-12-28(19)20(22)23)32-21(26-13)27-17(30)9-10-24-16(29)8-5-14-3-6-15(31-2)7-4-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,24,29)(H,26,27,30)/b8-5+
• InChIKey: LDJRWHARYOACRW-VMPITWQZSA-N
• XLogP: 3.88
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?

The IUPAC name of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 31519802) is N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

What is the SMILES notation for N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?

The canonical SMILES for N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NCCC(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1.

What is the InChIKey of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?

The InChIKey is LDJRWHARYOACRW-VMPITWQZSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-13-18(19-25-11-12-28(19)20(22)23)32-21(26-13)27-17(30)9-10-24-16(29)8-5-14-3-6-15(31-2)7-4-14/h3-8,11-12,20H,9-10H2,1-2H3,(H,24,29)(H,26,27,30)/b8-5+.

What are the key properties of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?

N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 461.49 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 31519802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).