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

C22H14N6O2S2 — CID 90144209

IUPACN-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C22H14N6O2S2/c1-12(15-5-13(8-23)4-14(6-15)9-24)20(29)26-16-2-3-17-19(7-16)32-22(27-17)28-21(30)18-10-31-11-25-18/h2-7,10-12H,1H3,(H,26,29)(H,27,28,30)
InChIKeyNMXAYMOTHBROBK-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.49
Rot. Bonds5

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

N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90144209) has the molecular formula C22H14N6O2S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90144209
Molecular FormulaC22H14N6O2S2
Molecular Weight458.53 g/mol
Exact Mass458.06
IUPAC NameN-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cc(C#N)cc(C#N)c1
InChIInChI=1S/C22H14N6O2S2/c1-12(15-5-13(8-23)4-14(6-15)9-24)20(29)26-16-2-3-17-19(7-16)32-22(27-17)28-21(30)18-10-31-11-25-18/h2-7,10-12H,1H3,(H,26,29)(H,27,28,30)
InChIKeyNMXAYMOTHBROBK-UHFFFAOYSA-N
XLogP4.49
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144252
N-[2-[2-(3-amino-5-cyanophenyl)propanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 123874671
N-[2-[(3-chlorobenzoyl)amino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144262
N-[6-[[5-hydroxy-2-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222776
N-[4-methyl-6-[2-[3-(trifluoromethyl)phenyl]propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 90144348
N-[2-[2-[3-(trifluoromethyl)phenyl]pentanoylamino]-1,3-benzothiazol-6-yl]-1,3-thiazole-4-carboxamide
CID 90144222
4-cyano-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7202790
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-[6-[[4-imidazol-1-yl-2-[3-(trifluoromethyl)phenyl]butanoyl]amino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 74222866
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-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 2332353

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 90144209) is N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is CC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cc(C#N)cc(C#N)c1.
What is the InChIKey of N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is NMXAYMOTHBROBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O2S2/c1-12(15-5-13(8-23)4-14(6-15)9-24)20(29)26-16-2-3-17-19(7-16)32-22(27-17)28-21(30)18-10-31-11-25-18/h2-7,10-12H,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3,5-dicyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90144209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).