N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide

C21H19N3O2S — CID 58470437

IUPACN-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
SMILESCc1cccc(-c2ccc3nc(CC(=O)CCC(=O)NCC#N)sc3c2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-3-2-4-15(11-14)16-5-7-18-19(12-16)27-21(24-18)13-17(25)6-8-20(26)23-10-9-22/h2-5,7,11-12H,6,8,10,13H2,1H3,(H,23,26)
InChIKeyDKAUNQMFVVQPGC-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.80
Rot. Bonds7

About N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide

N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide (PubChem CID 58470437) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
PubChem CID58470437
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
SMILESCc1cccc(-c2ccc3nc(CC(=O)CCC(=O)NCC#N)sc3c2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-3-2-4-15(11-14)16-5-7-18-19(12-16)27-21(24-18)13-17(25)6-8-20(26)23-10-9-22/h2-5,7,11-12H,6,8,10,13H2,1H3,(H,23,26)
InChIKeyDKAUNQMFVVQPGC-UHFFFAOYSA-N
XLogP3.80
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-[3-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
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-hydroxy-2-methylpropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470271
2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
CID 58470614
2-(6-phenyl-1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 58470043
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
N-[(4-methoxyphenyl)methyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470194
1-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropan-2-one
CID 159883027
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
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-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide?
The IUPAC name of N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide (CID 58470437) is N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide.
What is the SMILES notation for N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide?
The canonical SMILES for N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide is Cc1cccc(-c2ccc3nc(CC(=O)CCC(=O)NCC#N)sc3c2)c1.
What is the InChIKey of N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide?
The InChIKey is DKAUNQMFVVQPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-3-2-4-15(11-14)16-5-7-18-19(12-16)27-21(24-18)13-17(25)6-8-20(26)23-10-9-22/h2-5,7,11-12H,6,8,10,13H2,1H3,(H,23,26).
What are the key properties of N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide?
N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide has a molecular weight of 377.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide is sourced from PubChem (CID 58470437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).