1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride

C22H25ClN4O3S — CID 12694303

IUPAC1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(C#N)(c3ccccc3)CC1)=N2.Cl
InChIInChI=1S/C22H24N4O3S.ClH/c1-28-18-13-17-20(14-19(18)29-2)30(3,27)25-21(24-17)26-11-9-22(15-23,10-12-26)16-7-5-4-6-8-16;/h4-8,13-14H,9-12H2,1-3H3;1H
InChIKeyJPRVIIXYUUJZEP-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.14
Rot. Bonds3

About 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride

1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride (PubChem CID 12694303) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride
PubChem CID12694303
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC Name1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride
SMILESCOc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(C#N)(c3ccccc3)CC1)=N2.Cl
InChIInChI=1S/C22H24N4O3S.ClH/c1-28-18-13-17-20(14-19(18)29-2)30(3,27)25-21(24-17)26-11-9-22(15-23,10-12-26)16-7-5-4-6-8-16;/h4-8,13-14H,9-12H2,1-3H3;1H
InChIKeyJPRVIIXYUUJZEP-UHFFFAOYSA-N
XLogP4.14
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride?
The IUPAC name of 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride (CID 12694303) is 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride.
What is the SMILES notation for 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride?
The canonical SMILES for 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride is COc1cc2c(cc1OC)S(C)(=O)=NC(N1CCC(C#N)(c3ccccc3)CC1)=N2.Cl.
What is the InChIKey of 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride?
The InChIKey is JPRVIIXYUUJZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S.ClH/c1-28-18-13-17-20(14-19(18)29-2)30(3,27)25-21(24-17)26-11-9-22(15-23,10-12-26)16-7-5-4-6-8-16;/h4-8,13-14H,9-12H2,1-3H3;1H.
What are the key properties of 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride?
1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride has a molecular weight of 460.99 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,9-dimethoxy-2-methyl-2-oxo-2λ6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)-4-phenylpiperidine-4-carbonitrile;hydrochloride is sourced from PubChem (CID 12694303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).