[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C23H32N4OS — CID 146303034

IUPAC[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C3CCCCC3(C)C)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C23H32N4OS/c1-23(2)10-5-4-6-19(23)27-21-16-9-15-29-18(16)8-7-17(21)20(24-27)22(28)26-13-11-25(3)12-14-26/h9,15,19H,4-8,10-14H2,1-3H3
InChIKeyRZOHWZVKISKXCU-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.24
Rot. Bonds2

About [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 146303034) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID146303034
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(C3CCCCC3(C)C)c3c2CCc2sccc2-3)CC1
InChIInChI=1S/C23H32N4OS/c1-23(2)10-5-4-6-19(23)27-21-16-9-15-29-18(16)8-7-17(21)20(24-27)22(28)26-13-11-25(3)12-14-26/h9,15,19H,4-8,10-14H2,1-3H3
InChIKeyRZOHWZVKISKXCU-UHFFFAOYSA-N
XLogP4.24
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 146303034) is [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(C3CCCCC3(C)C)c3c2CCc2sccc2-3)CC1.
What is the InChIKey of [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RZOHWZVKISKXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-23(2)10-5-4-6-19(23)27-21-16-9-15-29-18(16)8-7-17(21)20(24-27)22(28)26-13-11-25(3)12-14-26/h9,15,19H,4-8,10-14H2,1-3H3.
What are the key properties of [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 412.60 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethylcyclohexyl)-4,5-dihydrothieno[2,3-g]indazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 146303034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).