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

C19H16N4O2S — CID 88894990

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C19H16N4O2S/c20-8-9-21-18(25)12-22-17(24)11-19-23-15-7-6-14(10-16(15)26-19)13-4-2-1-3-5-13/h1-7,10H,9,11-12H2,(H,21,25)(H,22,24)
InChIKeyNWHYMMYRRAHVQK-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.26
Rot. Bonds6

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

N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 88894990) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID88894990
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
SMILESN#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C19H16N4O2S/c20-8-9-21-18(25)12-22-17(24)11-19-23-15-7-6-14(10-16(15)26-19)13-4-2-1-3-5-13/h1-7,10H,9,11-12H2,(H,21,25)(H,22,24)
InChIKeyNWHYMMYRRAHVQK-UHFFFAOYSA-N
XLogP2.26
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
H-Arg-Gln-Phe-Arg-benzothiazol-2-yl
CID 118720339
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23646587
Propionamidopropanamide
CID 131750123
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646579
US10988505, Example 3
CID 135169329
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 9983685

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide (CID 88894990) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is N#CCNC(=O)CNC(=O)Cc1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is NWHYMMYRRAHVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c20-8-9-21-18(25)12-22-17(24)11-19-23-15-7-6-14(10-16(15)26-19)13-4-2-1-3-5-13/h1-7,10H,9,11-12H2,(H,21,25)(H,22,24).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 364.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 88894990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).