N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide

C20H19N5O3S2 — CID 143975832

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)Nc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1ccccc1
InChIInChI=1S/C20H19N5O3S2/c1-30(28)25-15-10-16-17(9-14(15)13-5-3-2-4-6-13)29-20(24-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,25H,8,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyZDOMGXFJKFIBAA-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.97
Rot. Bonds8

About N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide (PubChem CID 143975832) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
PubChem CID143975832
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
SMILESCS(=O)Nc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1ccccc1
InChIInChI=1S/C20H19N5O3S2/c1-30(28)25-15-10-16-17(9-14(15)13-5-3-2-4-6-13)29-20(24-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,25H,8,11-12H2,1H3,(H,22,27)(H,23,26)
InChIKeyZDOMGXFJKFIBAA-UHFFFAOYSA-N
XLogP1.97
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-chloro-6-phenyl-1,3-benzothiazol-2-yl)-N-[2-(cyanomethylamino)-2-oxoethyl]acetamide
CID 58470317
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-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
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-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
CID 58470249
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-methylsulfonylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 88913925
N-(3-methoxy-2-oxopropyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470073
N-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 58470038
2-(4,6-diphenyl-1,3-benzothiazol-2-yl)-N-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]acetamide
CID 58470352

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide (CID 143975832) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide is CS(=O)Nc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1ccccc1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is ZDOMGXFJKFIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-30(28)25-15-10-16-17(9-14(15)13-5-3-2-4-6-13)29-20(24-16)11-18(26)23-12-19(27)22-8-7-21/h2-6,9-10,25H,8,11-12H2,1H3,(H,22,27)(H,23,26).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 143975832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).