4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide

C22H24N2O3S — CID 60511619

IUPAC4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)nc2C1
InChIInChI=1S/C22H24N2O3S/c1-22(2)11-16-20(18(26)12-22)28-21(23-16)24-19(27)9-8-17(25)15-7-6-13-4-3-5-14(13)10-15/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,23,24,27)
InChIKeyQWWRPPAAHCYGQW-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.39
Rot. Bonds5

About 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide

4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide (PubChem CID 60511619) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide
PubChem CID60511619
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)nc2C1
InChIInChI=1S/C22H24N2O3S/c1-22(2)11-16-20(18(26)12-22)28-21(23-16)24-19(27)9-8-17(25)15-7-6-13-4-3-5-14(13)10-15/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,23,24,27)
InChIKeyQWWRPPAAHCYGQW-UHFFFAOYSA-N
XLogP4.39
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide with MolForge

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Related Compounds

N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide
CID 33040862
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 33040772
3-(2-aminophenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 120607950
3-(2,5-dimethoxyphenyl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)propanamide
CID 55647137
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 41107534
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 889800
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
S-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] ethanethioate
CID 16949065
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 108739111
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 17192248
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 3206740
N-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]furan-3-carboxamide
CID 60511620

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide (CID 60511619) is 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide is CC1(C)CC(=O)c2sc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)nc2C1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide?
The InChIKey is QWWRPPAAHCYGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-22(2)11-16-20(18(26)12-22)28-21(23-16)24-19(27)9-8-17(25)15-7-6-13-4-3-5-14(13)10-15/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,23,24,27).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide?
4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide has a molecular weight of 396.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 60511619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).