N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

C22H25F2N5O3S — CID 24649907

IUPACN-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCc1nc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc1-c1nccn1C(F)F
InChIInChI=1S/C22H25F2N5O3S/c1-11(2)10-15(29-19(31)13-6-4-5-7-14(13)20(29)32)18(30)27-22-26-12(3)16(33-22)17-25-8-9-28(17)21(23)24/h4-5,8-9,11,13-15,21H,6-7,10H2,1-3H3,(H,26,27,30)
InChIKeyIUXPKADLCCPCIL-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.01
Rot. Bonds7

About N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide

N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (PubChem CID 24649907) has the molecular formula C22H25F2N5O3S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.

Molecular Properties

Compound NameN-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
PubChem CID24649907
Molecular FormulaC22H25F2N5O3S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide
SMILESCc1nc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc1-c1nccn1C(F)F
InChIInChI=1S/C22H25F2N5O3S/c1-11(2)10-15(29-19(31)13-6-4-5-7-14(13)20(29)32)18(30)27-22-26-12(3)16(33-22)17-25-8-9-28(17)21(23)24/h4-5,8-9,11,13-15,21H,6-7,10H2,1-3H3,(H,26,27,30)
InChIKeyIUXPKADLCCPCIL-UHFFFAOYSA-N
XLogP4.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The IUPAC name of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide (CID 24649907) is N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide.
What is the SMILES notation for N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The canonical SMILES for N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is Cc1nc(NC(=O)C(CC(C)C)N2C(=O)C3CC=CCC3C2=O)sc1-c1nccn1C(F)F.
What is the InChIKey of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
The InChIKey is IUXPKADLCCPCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3S/c1-11(2)10-15(29-19(31)13-6-4-5-7-14(13)20(29)32)18(30)27-22-26-12(3)16(33-22)17-25-8-9-28(17)21(23)24/h4-5,8-9,11,13-15,21H,6-7,10H2,1-3H3,(H,26,27,30).
What are the key properties of N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide?
N-[5-[1-(difluoromethyl)imidazol-2-yl]-4-methyl-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide has a molecular weight of 477.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 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]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanamide is sourced from PubChem (CID 24649907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).