N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C19H22N4O3S — CID 108750668

IUPACN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1nc(CN(C)C)cs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N4O3S/c1-11(2)15(16(24)21-19-20-12(10-27-19)9-22(3)4)23-17(25)13-7-5-6-8-14(13)18(23)26/h5-8,10-11,15H,9H2,1-4H3,(H,20,21,24)
InChIKeySCCBEJCRHMEFRP-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.46
Rot. Bonds6

About N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 108750668) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID108750668
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1nc(CN(C)C)cs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N4O3S/c1-11(2)15(16(24)21-19-20-12(10-27-19)9-22(3)4)23-17(25)13-7-5-6-8-14(13)18(23)26/h5-8,10-11,15H,9H2,1-4H3,(H,20,21,24)
InChIKeySCCBEJCRHMEFRP-UHFFFAOYSA-N
XLogP2.46
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 108750668) is N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)C(C(=O)Nc1nc(CN(C)C)cs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is SCCBEJCRHMEFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-11(2)15(16(24)21-19-20-12(10-27-19)9-22(3)4)23-17(25)13-7-5-6-8-14(13)18(23)26/h5-8,10-11,15H,9H2,1-4H3,(H,20,21,24).
What are the key properties of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 386.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 108750668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).