N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide

C22H21N3O5S — CID 55850796

IUPACN-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)COc3cccc(NC(=O)c4ccco4)c3)nc2C1
InChIInChI=1S/C22H21N3O5S/c1-22(2)10-15-19(16(26)11-22)31-21(24-15)25-18(27)12-30-14-6-3-5-13(9-14)23-20(28)17-7-4-8-29-17/h3-9H,10-12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyKSSNRUPXBCARNY-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.16
Rot. Bonds6

About N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide

N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide (PubChem CID 55850796) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
PubChem CID55850796
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
SMILESCC1(C)CC(=O)c2sc(NC(=O)COc3cccc(NC(=O)c4ccco4)c3)nc2C1
InChIInChI=1S/C22H21N3O5S/c1-22(2)10-15-19(16(26)11-22)31-21(24-15)25-18(27)12-30-14-6-3-5-13(9-14)23-20(28)17-7-4-8-29-17/h3-9H,10-12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyKSSNRUPXBCARNY-UHFFFAOYSA-N
XLogP4.16
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 4163956
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 3206740
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2-phenoxyethoxy)acetamide
CID 55785941
N-[3-[2-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 86942033
N-[3-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 56796448
N-[3-[2-(2-methoxyethylamino)-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 46547454
N-[3-[(2-naphthalen-2-yloxyacetyl)amino]phenyl]furan-2-carboxamide
CID 1491636
2-(3-acetamidophenoxy)-N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 30377211
N-[3-[2-[(2-amino-2-ethylbutyl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide;hydrochloride
CID 119642129
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]phenyl]furan-2-carboxamide
CID 37026412
N-[3-[2-[2-(ethoxymethyl)anilino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 86821930
2-(1,3-benzodioxol-5-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 41107534

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide (CID 55850796) is N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide is CC1(C)CC(=O)c2sc(NC(=O)COc3cccc(NC(=O)c4ccco4)c3)nc2C1.
What is the InChIKey of N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
The InChIKey is KSSNRUPXBCARNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-22(2)10-15-19(16(26)11-22)31-21(24-15)25-18(27)12-30-14-6-3-5-13(9-14)23-20(28)17-7-4-8-29-17/h3-9H,10-12H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide?
N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide has a molecular weight of 439.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)amino]-2-oxoethoxy]phenyl]furan-2-carboxamide is sourced from PubChem (CID 55850796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).