N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide

C20H22N2O3S — CID 100554675

IUPACN-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CCCOc3ccccc3)ccc21
InChIInChI=1S/C20H22N2O3S/c1-14(2)22-17-11-10-15(13-18(17)26-20(22)24)21-19(23)9-6-12-25-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,21,23)
InChIKeyULUCWQQQTDSQGX-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.44
Rot. Bonds7

About N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide

N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide (PubChem CID 100554675) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
PubChem CID100554675
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
SMILESCC(C)n1c(=O)sc2cc(NC(=O)CCCOc3ccccc3)ccc21
InChIInChI=1S/C20H22N2O3S/c1-14(2)22-17-11-10-15(13-18(17)26-20(22)24)21-19(23)9-6-12-25-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,21,23)
InChIKeyULUCWQQQTDSQGX-UHFFFAOYSA-N
XLogP4.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-3-phenylsulfanylpropanamide
CID 100549830
2-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100560197
(2S)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 100559907
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-2-phenoxybutanamide
CID 133244909
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)butanamide
CID 100559058
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100551973
2-(N-methylsulfonyl-4-phenylmethoxyanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100552758
3-methoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)naphthalene-2-carboxamide
CID 100557188
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
CID 4800116
(2S)-2-benzylsulfanyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)propanamide
CID 100549791
2-(2,4-dichlorophenoxy)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100549139
3,5-dimethoxy-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100550125

Frequently Asked Questions

What is the IUPAC name of N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The IUPAC name of N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide (CID 100554675) is N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide is CC(C)n1c(=O)sc2cc(NC(=O)CCCOc3ccccc3)ccc21.
What is the InChIKey of N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The InChIKey is ULUCWQQQTDSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-14(2)22-17-11-10-15(13-18(17)26-20(22)24)21-19(23)9-6-12-25-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3,(H,21,23).
What are the key properties of N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide has a molecular weight of 370.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide is sourced from PubChem (CID 100554675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).