5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile

C24H17N5OS2 — CID 169223143

IUPAC5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESC#Cc1nc(C(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3C#N)CC2)cs1
InChIInChI=1S/C24H17N5OS2/c1-2-22-27-20(14-31-22)24(30)29-10-8-28(9-11-29)21-7-6-16(12-17(21)13-25)18-4-3-5-19-23(18)32-15-26-19/h1,3-7,12,14-15H,8-11H2
InChIKeyBYWBMRNQNGATPN-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.24
Rot. Bonds3

About 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile

5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 169223143) has the molecular formula C24H17N5OS2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID169223143
Molecular FormulaC24H17N5OS2
Molecular Weight455.57 g/mol
Exact Mass455.09
IUPAC Name5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile
SMILESC#Cc1nc(C(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3C#N)CC2)cs1
InChIInChI=1S/C24H17N5OS2/c1-2-22-27-20(14-31-22)24(30)29-10-8-28(9-11-29)21-7-6-16(12-17(21)13-25)18-4-3-5-19-23(18)32-15-26-19/h1,3-7,12,14-15H,8-11H2
InChIKeyBYWBMRNQNGATPN-UHFFFAOYSA-N
XLogP4.24
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(1,3-benzothiazol-7-yl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperidine-1-carboxamide
CID 167101825
4-[4-(2-cyanophenyl)phenyl]-N-(2-ethynyl-1,3-thiazol-4-yl)piperazine-1-carboxamide
CID 167101408
methyl 4-[4-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]phenyl]-1-methylindazole-6-carboxylate
CID 169223205
1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101747
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
8-[[3-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-6H-pyrido[2,3-d]pyridazin-5-one
CID 178065190
1,3-benzothiazole-7-carbonitrile
CID 69455274
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
[4-(2-chlorophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
CID 25356068
4-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoline-2-carbonitrile
CID 133316552
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110648961
5-amino-2-[4-(3-ethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772543

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile (CID 169223143) is 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile is C#Cc1nc(C(=O)N2CCN(c3ccc(-c4cccc5ncsc45)cc3C#N)CC2)cs1.
What is the InChIKey of 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is BYWBMRNQNGATPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5OS2/c1-2-22-27-20(14-31-22)24(30)29-10-8-28(9-11-29)21-7-6-16(12-17(21)13-25)18-4-3-5-19-23(18)32-15-26-19/h1,3-7,12,14-15H,8-11H2.
What are the key properties of 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile?
5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 455.57 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-7-yl)-2-[4-(2-ethynyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 169223143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).