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

C25H29ClN4OS — CID 142446931

IUPACN-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
SMILESC1CCNCC1.CNSc1ccc(C2CC2C(=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
InChIKeyMHLGGZFJMFYGMA-UHFFFAOYSA-N
MW469.05 g/mol
LogP5.62
Rot. Bonds5

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

N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine (PubChem CID 142446931) has the molecular formula C25H29ClN4OS and a molecular weight of 469.05 g/mol. Its IUPAC name is N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine.

Molecular Properties

Compound NameN-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
PubChem CID142446931
Molecular FormulaC25H29ClN4OS
Molecular Weight469.05 g/mol
Exact Mass468.18
IUPAC NameN-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine
SMILESC1CCNCC1.CNSc1ccc(C2CC2C(=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
InChIKeyMHLGGZFJMFYGMA-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The IUPAC name of N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine (CID 142446931) is N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine.
What is the SMILES notation for N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The canonical SMILES for N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine is C1CCNCC1.CNSc1ccc(C2CC2C(=O)Nc2ccc3cncc(Cl)c3c2)cc1.
What is the InChIKey of N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
The InChIKey is MHLGGZFJMFYGMA-UHFFFAOYSA-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.
What are the key properties of N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine?
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 N-(4-chloroisoquinolin-6-yl)-2-[4-(methylaminosulfanyl)phenyl]cyclopropane-1-carboxamide;piperidine is sourced from PubChem (CID 142446931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).