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

C22H23N5O2S — CID 58470726

IUPACN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
SMILESCCCN(c1ccccc1)c1ccc2sc(CC(=O)NCC(=O)NCC#N)nc2c1
InChIInChI=1S/C22H23N5O2S/c1-2-12-27(16-6-4-3-5-7-16)17-8-9-19-18(13-17)26-22(30-19)14-20(28)25-15-21(29)24-11-10-23/h3-9,13H,2,11-12,14-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyTXQQQQKALDHNLV-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.14
Rot. Bonds9

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

N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58470726) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
PubChem CID58470726
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide
SMILESCCCN(c1ccccc1)c1ccc2sc(CC(=O)NCC(=O)NCC#N)nc2c1
InChIInChI=1S/C22H23N5O2S/c1-2-12-27(16-6-4-3-5-7-16)17-8-9-19-18(13-17)26-22(30-19)14-20(28)25-15-21(29)24-11-10-23/h3-9,13H,2,11-12,14-15H2,1H3,(H,24,29)(H,25,28)
InChIKeyTXQQQQKALDHNLV-UHFFFAOYSA-N
XLogP3.14
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.14
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-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88895000
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(methanesulfinamido)-6-phenyl-1,3-benzothiazol-2-yl]acetamide
CID 143975832
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-1,3-benzothiazol-2-yl]acetamide
CID 88894988
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-(trifluoromethyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 88895114
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(3-fluorophenyl)-5-methoxy-1,3-benzothiazol-2-yl]acetamide
CID 88895005
2-[[2-[6-(N-methoxycarbonylanilino)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470343
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
2-[[2-[5-(4-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 143975812
N-[2-(but-3-ynylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 88895122
2-[[2-[5-(4-tert-butylphenyl)-1,3-benzothiazol-2-yl]acetyl]amino]acetic acid
CID 58470123

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide (CID 58470726) is N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide is CCCN(c1ccccc1)c1ccc2sc(CC(=O)NCC(=O)NCC#N)nc2c1.
What is the InChIKey of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is TXQQQQKALDHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-12-27(16-6-4-3-5-7-16)17-8-9-19-18(13-17)26-22(30-19)14-20(28)25-15-21(29)24-11-10-23/h3-9,13H,2,11-12,14-15H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.14, 9 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-[5-(N-propylanilino)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58470726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).