3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile

C24H25N5O2S — CID 146302890

IUPAC3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile
SMILESCOCCN1CCN(C(=O)c2nn(-c3cccc(C#N)c3)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C24H25N5O2S/c1-31-13-12-27-8-10-28(11-9-27)24(30)22-20-5-6-21-19(7-14-32-21)23(20)29(26-22)18-4-2-3-17(15-18)16-25/h2-4,7,14-15H,5-6,8-13H2,1H3
InChIKeyNFVNJKWYQYQQSQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.98
Rot. Bonds5

About 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile

3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile (PubChem CID 146302890) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile
PubChem CID146302890
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile
SMILESCOCCN1CCN(C(=O)c2nn(-c3cccc(C#N)c3)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C24H25N5O2S/c1-31-13-12-27-8-10-28(11-9-27)24(30)22-20-5-6-21-19(7-14-32-21)23(20)29(26-22)18-4-2-3-17(15-18)16-25/h2-4,7,14-15H,5-6,8-13H2,1H3
InChIKeyNFVNJKWYQYQQSQ-UHFFFAOYSA-N
XLogP2.98
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile with MolForge

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Related Compounds

[1-(2-chlorophenyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]methanone
CID 146302965
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
[4-(2-methoxyethyl)piperazin-1-yl]-[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 42880923
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-[4-ethyl-1-(2-methoxyethyl)-5-oxo-1,2,4-triazol-3-yl]piperidine-1-carbonyl]benzonitrile
CID 71793167
[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 146303034
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587
N-tert-butyl-1-(3-cyanophenyl)-7-methoxy-N-methyl-8-propan-2-yloxy-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 50902953
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122336697

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile?
The IUPAC name of 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile (CID 146302890) is 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile?
The canonical SMILES for 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile is COCCN1CCN(C(=O)c2nn(-c3cccc(C#N)c3)c3c2CCc2sccc2-3)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile?
The InChIKey is NFVNJKWYQYQQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-31-13-12-27-8-10-28(11-9-27)24(30)22-20-5-6-21-19(7-14-32-21)23(20)29(26-22)18-4-2-3-17(15-18)16-25/h2-4,7,14-15H,5-6,8-13H2,1H3.
What are the key properties of 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile?
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile has a molecular weight of 447.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4,5-dihydrothieno[2,3-g]indazol-1-yl]benzonitrile is sourced from PubChem (CID 146302890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).