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

C20H19Cl2N3O3S — CID 112793771

IUPACN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H19Cl2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)14-8-11(21)6-7-15(14)22/h6-10,12-13H,2-5H2,1H3,(H,23,24,26)
InChIKeyDHQVPFSEIAMROQ-UHFFFAOYSA-N
MW452.36 g/mol
LogP4.62
Rot. Bonds4

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

N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 112793771) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID112793771
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC NameN-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H19Cl2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)14-8-11(21)6-7-15(14)22/h6-10,12-13H,2-5H2,1H3,(H,23,24,26)
InChIKeyDHQVPFSEIAMROQ-UHFFFAOYSA-N
XLogP4.62
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080414
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
N-(5-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112762151
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 51574615
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 7024090
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 2359661
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 43951199
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-methylsulfanylbenzamide
CID 41154126
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 6590995
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 2091161
N-[2-(2,4-dichlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112790688
4-acetamido-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 30731933

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of 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) is N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(C(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is DHQVPFSEIAMROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c1-10(25-18(27)12-4-2-3-5-13(12)19(25)28)17(26)24-20-23-16(9-29-20)14-8-11(21)6-7-15(14)22/h6-10,12-13H,2-5H2,1H3,(H,23,24,26).
What are the key properties of N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 452.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 112793771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).