(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine

C25H29ClN4OS — CID 142446912

IUPAC(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
SMILESC1CCNCC1.CNSc1ccc([C@@H]2CC2C(=O)Nc2ccc3cncc(Cl)c3c2)cc1
InChIInChI=1S/C20H18ClN3OS.C5H11N/c1-22-26-15-6-3-12(4-7-15)16-9-18(16)20(25)24-14-5-2-13-10-23-11-19(21)17(13)8-14;1-2-4-6-5-3-1/h2-8,10-11,16,18,22H,9H2,1H3,(H,24,25);6H,1-5H2/t16-,18?;/m0./s1
InChIKeyMHLGGZFJMFYGMA-DMYPFFKMSA-N
MW469.05 g/mol
LogP5.62
Rot. Bonds5

About (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine

(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine (PubChem CID 142446912) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine.

Molecular Properties

Compound Name(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
PubChem CID142446912
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC Name(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
SMILESC1CCNCC1.CNSc1ccc([C@@H]2CC2C(=O)Nc2ccc3cncc(Cl)c3c2)cc1
InChIInChI=1S/C20H18ClN3OS.C5H11N/c1-22-26-15-6-3-12(4-7-15)16-9-18(16)20(25)24-14-5-2-13-10-23-11-19(21)17(13)8-14;1-2-4-6-5-3-1/h2-8,10-11,16,18,22H,9H2,1H3,(H,24,25);6H,1-5H2/t16-,18?;/m0./s1
InChIKeyMHLGGZFJMFYGMA-DMYPFFKMSA-N
XLogP5.62
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine with MolForge

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Launch Full Analysis

Related Compounds

N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
CID 142446931
N-(4-chloroisoquinolin-6-yl)-2-[4-[(5-chloro-2-pyridinyl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 155370542
[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate
CID 142446825
trans-(1R,2R)-N-(4-methylisoquinolin-6-yl)-2-[4-[(6-piperidin-4-ylpyrazin-2-yl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 146477904
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
trans-(1R,2R)-N-(4-ethylisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 170036729
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
cis-(1R,2S)-N-(4-methylisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 146477972
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
trans-(1R,2R)-N-(4-acetamido-3-chlorophenyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 30461454
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The IUPAC name of (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine (CID 142446912) is (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine.
What is the SMILES notation for (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The canonical SMILES for (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine is C1CCNCC1.CNSc1ccc([C@@H]2CC2C(=O)Nc2ccc3cncc(Cl)c3c2)cc1.
What is the InChIKey of (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The InChIKey is MHLGGZFJMFYGMA-DMYPFFKMSA-N. The full InChI is InChI=1S/C20H18ClN3OS.C5H11N/c1-22-26-15-6-3-12(4-7-15)16-9-18(16)20(25)24-14-5-2-13-10-23-11-19(21)17(13)8-14;1-2-4-6-5-3-1/h2-8,10-11,16,18,22H,9H2,1H3,(H,24,25);6H,1-5H2/t16-,18?;/m0./s1.
What are the key properties of (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
(2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine has a molecular weight of 469.05 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine is sourced from PubChem (CID 142446912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).