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

C21H15N5O2S2 — CID 90144252

IUPACN-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cccc(C#N)c1
InChIInChI=1S/C21H15N5O2S2/c1-12(14-4-2-3-13(7-14)9-22)19(27)24-15-5-6-16-18(8-15)30-21(25-16)26-20(28)17-10-29-11-23-17/h2-8,10-12H,1H3,(H,24,27)(H,25,26,28)
InChIKeySFANCBFAOQWVCE-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.62
Rot. Bonds5

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

N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 90144252) has the molecular formula C21H15N5O2S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID90144252
Molecular FormulaC21H15N5O2S2
Molecular Weight433.52 g/mol
Exact Mass433.07
IUPAC NameN-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cccc(C#N)c1
InChIInChI=1S/C21H15N5O2S2/c1-12(14-4-2-3-13(7-14)9-22)19(27)24-15-5-6-16-18(8-15)30-21(25-16)26-20(28)17-10-29-11-23-17/h2-8,10-12H,1H3,(H,24,27)(H,25,26,28)
InChIKeySFANCBFAOQWVCE-UHFFFAOYSA-N
XLogP4.62
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[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-[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
N-(2-benzamido-1,3-benzothiazol-6-yl)-4-cyanobenzamide
CID 46290848
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-(6-cyano-1,3-benzothiazol-2-yl)benzamide
CID 25259294
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide
CID 160978414
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-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 90144252) is N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is CC(C(=O)Nc1ccc2nc(NC(=O)c3cscn3)sc2c1)c1cccc(C#N)c1.
What is the InChIKey of N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SFANCBFAOQWVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S2/c1-12(14-4-2-3-13(7-14)9-22)19(27)24-15-5-6-16-18(8-15)30-21(25-16)26-20(28)17-10-29-11-23-17/h2-8,10-12H,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(3-cyanophenyl)propanoylamino]-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90144252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).