N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

C19H18N2O2S — CID 88894975

IUPACN-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=CCCCNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C19H18N2O2S/c22-11-5-4-10-20-18(23)13-19-21-16-9-8-15(12-17(16)24-19)14-6-2-1-3-7-14/h1-3,6-9,11-12H,4-5,10,13H2,(H,20,23)
InChIKeyNAQRNVKDBPXQRH-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.60
Rot. Bonds7

About N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 88894975) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID88894975
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC NameN-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESO=CCCCNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C19H18N2O2S/c22-11-5-4-10-20-18(23)13-19-21-16-9-8-15(12-17(16)24-19)14-6-2-1-3-7-14/h1-3,6-9,11-12H,4-5,10,13H2,(H,20,23)
InChIKeyNAQRNVKDBPXQRH-UHFFFAOYSA-N
XLogP3.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470353
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58470275
2-[3-[[[2-(6-phenyl-1,3-benzothiazol-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 58470538
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668

Frequently Asked Questions

What is the IUPAC name of N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 88894975) is N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is O=CCCCNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NAQRNVKDBPXQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-11-5-4-10-20-18(23)13-19-21-16-9-8-15(12-17(16)24-19)14-6-2-1-3-7-14/h1-3,6-9,11-12H,4-5,10,13H2,(H,20,23).
What are the key properties of N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 338.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 88894975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).