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

C20H19N5O4S2 — CID 88913925

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1cccc(Nc2ccc3nc(CC(=O)NCC(=O)NCC#N)sc3c2)c1
InChIInChI=1S/C20H19N5O4S2/c1-31(28,29)15-4-2-3-13(9-15)24-14-5-6-16-17(10-14)30-20(25-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,24H,8,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeySNUPZCRQDUBXRX-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.74
Rot. Bonds8

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

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 88913925) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide
PubChem CID88913925
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)(=O)c1cccc(Nc2ccc3nc(CC(=O)NCC(=O)NCC#N)sc3c2)c1
InChIInChI=1S/C20H19N5O4S2/c1-31(28,29)15-4-2-3-13(9-15)24-14-5-6-16-17(10-14)30-20(25-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,24H,8,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeySNUPZCRQDUBXRX-UHFFFAOYSA-N
XLogP1.74
TPSA141.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(cyanomethyl)-2-[5-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 88936591
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88895000
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
CID 143975832
2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
CID 58470317
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
N-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
CID 58470437
N-(5-methylsulfonyl-2-oxopentyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470501
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide (CID 88913925) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide is CS(=O)(=O)c1cccc(Nc2ccc3nc(CC(=O)NCC(=O)NCC#N)sc3c2)c1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is SNUPZCRQDUBXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-31(28,29)15-4-2-3-13(9-15)24-14-5-6-16-17(10-14)30-20(25-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,24H,8,11-12H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 457.54 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 88913925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).