1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide

C22H25N5S — CID 166702508

IUPAC1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
SMILESCn1cncc1-c1ccc2cnc(NC(=S)C3CCN(C4CC4)CC3)cc2c1
InChIInChI=1S/C22H25N5S/c1-26-14-23-13-20(26)16-2-3-17-12-24-21(11-18(17)10-16)25-22(28)15-6-8-27(9-7-15)19-4-5-19/h2-3,10-15,19H,4-9H2,1H3,(H,24,25,28)
InChIKeyVFBOPTUWBAEJPH-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.25
Rot. Bonds4

About 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide

1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide (PubChem CID 166702508) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
PubChem CID166702508
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
SMILESCn1cncc1-c1ccc2cnc(NC(=S)C3CCN(C4CC4)CC3)cc2c1
InChIInChI=1S/C22H25N5S/c1-26-14-23-13-20(26)16-2-3-17-12-24-21(11-18(17)10-16)25-22(28)15-6-8-27(9-7-15)19-4-5-19/h2-3,10-15,19H,4-9H2,1H3,(H,24,25,28)
InChIKeyVFBOPTUWBAEJPH-UHFFFAOYSA-N
XLogP4.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687835
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
2-[4-[[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]propanoic acid
CID 166687824
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954914
6-(3-methylimidazol-4-yl)-N-[3-(4-methylpiperidin-1-yl)prop-1-en-2-yl]isoquinolin-3-amine
CID 166954769
6-(3-methylimidazol-4-yl)-N-(3-piperidin-1-ylbut-1-en-2-yl)isoquinolin-3-amine
CID 166954580
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
6-(3-methylimidazol-4-yl)-N-[3-(2-methylprop-1-enylsulfanyl)buta-1,3-dien-2-yl]isoquinolin-3-amine
CID 142575147
2-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1,3-thiazole-4-carboxamide
CID 138585624
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166787296
N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine
CID 166954397

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide?
The IUPAC name of 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide (CID 166702508) is 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide.
What is the SMILES notation for 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide?
The canonical SMILES for 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide is Cn1cncc1-c1ccc2cnc(NC(=S)C3CCN(C4CC4)CC3)cc2c1.
What is the InChIKey of 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide?
The InChIKey is VFBOPTUWBAEJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-26-14-23-13-20(26)16-2-3-17-12-24-21(11-18(17)10-16)25-22(28)15-6-8-27(9-7-15)19-4-5-19/h2-3,10-15,19H,4-9H2,1H3,(H,24,25,28).
What are the key properties of 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide?
1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide has a molecular weight of 391.54 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide is sourced from PubChem (CID 166702508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).