N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

C21H16N6O2S2 — CID 123874671

IUPACN-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cc(N)cc(C#N)c1
InChIInChI=1S/C21H16N6O2S2/c1-11(13-4-12(8-22)5-14(23)6-13)19(28)27-21-26-16-3-2-15(7-18(16)31-21)25-20(29)17-9-30-10-24-17/h2-7,9-11H,23H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyGDCYBMDRTZLQEH-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.20
Rot. Bonds5

About N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide

N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123874671) has the molecular formula C21H16N6O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
PubChem CID123874671
Molecular FormulaC21H16N6O2S2
Molecular Weight448.53 g/mol
Exact Mass448.08
IUPAC NameN-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cc(N)cc(C#N)c1
InChIInChI=1S/C21H16N6O2S2/c1-11(13-4-12(8-22)5-14(23)6-13)19(28)27-21-26-16-3-2-15(7-18(16)31-21)25-20(29)17-9-30-10-24-17/h2-7,9-11H,23H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyGDCYBMDRTZLQEH-UHFFFAOYSA-N
XLogP4.20
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144209
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
1-[3-oxo-3-[[6-(1,3-thiazole-4-carbonylamino)-1,3-benzothiazol-2-yl]amino]-2-[3-(trifluoromethyl)phenyl]propyl]cyclopropane-1-carboxylic acid
CID 90144381
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
(2S)-N-(6-acetamido-1,3-benzothiazol-2-yl)-2-amino-3-methylbutanamide;hydrochloride
CID 119277664
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide (CID 123874671) is N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is CC(C(=O)Nc1nc2ccc(NC(=O)c3cscn3)cc2s1)c1cc(N)cc(C#N)c1.
What is the InChIKey of N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GDCYBMDRTZLQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S2/c1-11(13-4-12(8-22)5-14(23)6-13)19(28)27-21-26-16-3-2-15(7-18(16)31-21)25-20(29)17-9-30-10-24-17/h2-7,9-11H,23H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide?
N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123874671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).