N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide

C23H26ClN3O3S2 — CID 24509470

IUPACN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H26ClN3O3S2/c1-31-11-10-19(27-21(29)17-4-2-3-5-18(17)22(27)30)20(28)26-23-25-13-16(32-23)12-14-6-8-15(24)9-7-14/h6-9,13,17-19H,2-5,10-12H2,1H3,(H,25,26,28)
InChIKeyLXNAYCFOCYDOFA-UHFFFAOYSA-N
MW492.07 g/mol
LogP4.62
Rot. Bonds8

About N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide

N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 24509470) has the molecular formula C23H26ClN3O3S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID24509470
Molecular FormulaC23H26ClN3O3S2
Molecular Weight492.07 g/mol
Exact Mass491.11
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C23H26ClN3O3S2/c1-31-11-10-19(27-21(29)17-4-2-3-5-18(17)22(27)30)20(28)26-23-25-13-16(32-23)12-14-6-8-15(24)9-7-14/h6-9,13,17-19H,2-5,10-12H2,1H3,(H,25,26,28)
InChIKeyLXNAYCFOCYDOFA-UHFFFAOYSA-N
XLogP4.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.07
LogP ≤ 54.62
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-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (CID 24509470) is N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is LXNAYCFOCYDOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S2/c1-31-11-10-19(27-21(29)17-4-2-3-5-18(17)22(27)30)20(28)26-23-25-13-16(32-23)12-14-6-8-15(24)9-7-14/h6-9,13,17-19H,2-5,10-12H2,1H3,(H,25,26,28).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 492.07 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 24509470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).