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

C14H20N2O2S — CID 5169988

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H20N2O2S/c1-5-8(2)12(18)16-13-15-9-6-14(3,4)7-10(17)11(9)19-13/h8H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyGSYROOOESFMPAZ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.28
Rot. Bonds3

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

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide (PubChem CID 5169988) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide
PubChem CID5169988
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C14H20N2O2S/c1-5-8(2)12(18)16-13-15-9-6-14(3,4)7-10(17)11(9)19-13/h8H,5-7H2,1-4H3,(H,15,16,18)
InChIKeyGSYROOOESFMPAZ-UHFFFAOYSA-N
XLogP3.28
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one
CID 587874
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-2-piperidin-1-yl-acetamide
CID 741972
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 16016015
5,5-dimethyl-2-(piperidin-1-yl)-5,6-dihydrobenzo[d]thiazol-7(4H)-one
CID 622000
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 2939591
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-ethoxyacetamide
CID 3155103
N-(5,5-Dimethyl-7-oxo-4,5,6,7-tetrahydro-benzothiazol-2-yl)-2-morpholin-4-yl-acetamide
CID 741973
N-(7-Oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 597793
2-(diethylamino)-5,5-dimethyl-5,6-dihydro-1,3-benzothiazol-7(4H)-one
CID 2872481
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)cyclopropanecarboxamide
CID 3152380
N-(5,5-dimethyl-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2,2-dimethylpropanamide
CID 3152645
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-(2,5-dioxo-1-pyrrolidinyl)acetamide
CID 5226251

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide (CID 5169988) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
The InChIKey is GSYROOOESFMPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-5-8(2)12(18)16-13-15-9-6-14(3,4)7-10(17)11(9)19-13/h8H,5-7H2,1-4H3,(H,15,16,18).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide has a molecular weight of 280.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-methylbutanamide is sourced from PubChem (CID 5169988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).