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

C20H17FN4O3S — CID 88895005

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1cccc(F)c1
InChIInChI=1S/C20H17FN4O3S/c1-28-16-9-15-17(8-14(16)12-3-2-4-13(21)7-12)29-20(25-15)10-18(26)24-11-19(27)23-6-5-22/h2-4,7-9H,6,10-11H2,1H3,(H,23,27)(H,24,26)
InChIKeyRVBMFYPOGNKDHL-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.41
Rot. Bonds7

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

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide (PubChem CID 88895005) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
PubChem CID88895005
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
SMILESCOc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1cccc(F)c1
InChIInChI=1S/C20H17FN4O3S/c1-28-16-9-15-17(8-14(16)12-3-2-4-13(21)7-12)29-20(25-15)10-18(26)24-11-19(27)23-6-5-22/h2-4,7-9H,6,10-11H2,1H3,(H,23,27)(H,24,26)
InChIKeyRVBMFYPOGNKDHL-UHFFFAOYSA-N
XLogP2.41
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-(5-methoxy-6-phenyl-1,3-benzothiazol-2-yl)-N-(2-oxohex-5-ynyl)acetamide
CID 58470249
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
2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]-N-(2-oxohex-5-ynyl)acetamide
CID 58470614
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
CID 58470726
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-(cyanomethyl)-5-[6-(3-methylphenyl)-1,3-benzothiazol-2-yl]-4-oxopentanamide
CID 58470437
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
CID 87961169
2-[5-[[4-chloro-6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]-1,3,4-oxadiazol-2-yl]-N-(cyanomethyl)acetamide
CID 88991930
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide (CID 88895005) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide is COc1cc2nc(CC(=O)NCC(=O)NCC#N)sc2cc1-c1cccc(F)c1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is RVBMFYPOGNKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-28-16-9-15-17(8-14(16)12-3-2-4-13(21)7-12)29-20(25-15)10-18(26)24-11-19(27)23-6-5-22/h2-4,7-9H,6,10-11H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 88895005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).