N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

C21H19N3O2S — CID 88895122

IUPACN-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESC#CCCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H19N3O2S/c1-2-3-11-22-20(26)14-23-19(25)13-21-24-17-10-9-16(12-18(17)27-21)15-7-5-4-6-8-15/h1,4-10,12H,3,11,13-14H2,(H,22,26)(H,23,25)
InChIKeyBYIUKAFVHGVXRS-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide

N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 88895122) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID88895122
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESC#CCCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C21H19N3O2S/c1-2-3-11-22-20(26)14-23-19(25)13-21-24-17-10-9-16(12-18(17)27-21)15-7-5-4-6-8-15/h1,4-10,12H,3,11,13-14H2,(H,22,26)(H,23,25)
InChIKeyBYIUKAFVHGVXRS-UHFFFAOYSA-N
XLogP2.76
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-oxobutyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88894975
2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
CID 58470614
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
2-(6-phenyl-1,3-benzothiazol-2-yl)acetohydrazide
CID 58470188
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
N-(2-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
N-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopropyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470668
2-[[2-[6-(3-isocyanophenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470561

Frequently Asked Questions

What is the IUPAC name of N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 88895122) is N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is C#CCCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BYIUKAFVHGVXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-2-3-11-22-20(26)14-23-19(25)13-21-24-17-10-9-16(12-18(17)27-21)15-7-5-4-6-8-15/h1,4-10,12H,3,11,13-14H2,(H,22,26)(H,23,25).
What are the key properties of N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 88895122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).