2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide

C18H23N3O3S — CID 47018012

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C18H23N3O3S/c22-15(20-18-19-13-8-2-1-3-9-14(13)25-18)10-21-16(23)11-6-4-5-7-12(11)17(21)24/h11-12H,1-10H2,(H,19,20,22)
InChIKeyWWIHPAXMJJKRKJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.53
Rot. Bonds3

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide (PubChem CID 47018012) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
PubChem CID47018012
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2c(s1)CCCCC2
InChIInChI=1S/C18H23N3O3S/c22-15(20-18-19-13-8-2-1-3-9-14(13)25-18)10-21-16(23)11-6-4-5-7-12(11)17(21)24/h11-12H,1-10H2,(H,19,20,22)
InChIKeyWWIHPAXMJJKRKJ-UHFFFAOYSA-N
XLogP2.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide with MolForge

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)propanamide
CID 51548054
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 30376746
2-(4-aminopiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 79328104
3-cyclohexyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 3626009
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17469606
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 92548275
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 46813252
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 33039276
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 33040945
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methoxyacetamide
CID 47379488

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide (CID 47018012) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1nc2c(s1)CCCCC2.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
The InChIKey is WWIHPAXMJJKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-15(20-18-19-13-8-2-1-3-9-14(13)25-18)10-21-16(23)11-6-4-5-7-12(11)17(21)24/h11-12H,1-10H2,(H,19,20,22).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide has a molecular weight of 361.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)acetamide is sourced from PubChem (CID 47018012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).