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

C20H22ClN3O3S3 — CID 24509131

IUPACN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1nc(-c2ccc(Cl)s2)cs1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22ClN3O3S3/c1-28-9-8-14(24-18(26)11-4-2-3-5-12(11)19(24)27)17(25)23-20-22-13(10-29-20)15-6-7-16(21)30-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,22,23,25)
InChIKeyOTJYBKGLOPFKRM-UHFFFAOYSA-N
MW484.07 g/mol
LogP4.76
Rot. Bonds7

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

N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 24509131) has the molecular formula C20H22ClN3O3S3 and a molecular weight of 484.07 g/mol. Its IUPAC name is N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID24509131
Molecular FormulaC20H22ClN3O3S3
Molecular Weight484.07 g/mol
Exact Mass483.05
IUPAC NameN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1nc(-c2ccc(Cl)s2)cs1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H22ClN3O3S3/c1-28-9-8-14(24-18(26)11-4-2-3-5-12(11)19(24)27)17(25)23-20-22-13(10-29-20)15-6-7-16(21)30-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,22,23,25)
InChIKeyOTJYBKGLOPFKRM-UHFFFAOYSA-N
XLogP4.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.07
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide with MolForge

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Related Compounds

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 24509116
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 55673313
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 55592194
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55432952
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
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 98397832
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetylphenyl)-4-methylsulfanylbutanamide
CID 51531916
N-(3-acetylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 17476216
N-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide
CID 18096121
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112793771

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chlorothiophen-2-yl)-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-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide (CID 24509131) is N-[4-(5-chlorothiophen-2-yl)-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-[4-(5-chlorothiophen-2-yl)-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-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1nc(-c2ccc(Cl)s2)cs1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is OTJYBKGLOPFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S3/c1-28-9-8-14(24-18(26)11-4-2-3-5-12(11)19(24)27)17(25)23-20-22-13(10-29-20)15-6-7-16(21)30-15/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,22,23,25).
What are the key properties of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanylbutanamide?
N-[4-(5-chlorothiophen-2-yl)-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 484.07 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chlorothiophen-2-yl)-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 24509131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).