N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine

C25H30N4OS — CID 142447084

IUPACN-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine
SMILESO=C(Nc1ccc2cnccc2c1)C1CC1.c1ccc(SNCC2CCNCC2)cc1
InChIInChI=1S/C13H12N2O.C12H18N2S/c16-13(9-1-2-9)15-12-4-3-11-8-14-6-5-10(11)7-12;1-2-4-12(5-3-1)15-14-10-11-6-8-13-9-7-11/h3-9H,1-2H2,(H,15,16);1-5,11,13-14H,6-10H2
InChIKeyXOFGWPZOYOPXAM-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.87
Rot. Bonds6

About N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine

N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine (PubChem CID 142447084) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine
PubChem CID142447084
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC NameN-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine
SMILESO=C(Nc1ccc2cnccc2c1)C1CC1.c1ccc(SNCC2CCNCC2)cc1
InChIInChI=1S/C13H12N2O.C12H18N2S/c16-13(9-1-2-9)15-12-4-3-11-8-14-6-5-10(11)7-12;1-2-4-12(5-3-1)15-14-10-11-6-8-13-9-7-11/h3-9H,1-2H2,(H,15,16);1-5,11,13-14H,6-10H2
InChIKeyXOFGWPZOYOPXAM-UHFFFAOYSA-N
XLogP4.87
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.87
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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Related Compounds

N-[4-[isoquinolin-6-yl(piperidin-4-ylmethyl)sulfamoyl]phenyl]cyclopropanecarboxamide;dihydrochloride
CID 140944078
N-[3-[(2-phenoxyacetyl)amino]phenyl]piperidine-4-carboxamide
CID 54794430
N-(4-phenoxy-3-pyridinyl)piperidine-4-carboxamide
CID 119866026
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
(2S,3S)-N-isoquinolin-7-yl-2-phenylpyrrolidine-3-carboxamide
CID 172895311
N-[4-methyl-3-(piperidin-4-ylmethylcarbamoylamino)phenyl]cyclopentanecarboxamide
CID 118785519
N-(3-methyl-4-pyridinyl)piperidine-4-carboxamide
CID 63670702
N-[4-(4-methoxyphenyl)sulfanylphenyl]piperidine-4-carboxamide
CID 119317934
4-methyl-N-naphthalen-2-ylcyclohexane-1-carboxamide
CID 775974
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
N-isoquinolin-6-yl-3-phenylprop-2-ynamide
CID 135200057
N-[4-(cyclopropylmethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 119287751

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine?
The IUPAC name of N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine (CID 142447084) is N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine is O=C(Nc1ccc2cnccc2c1)C1CC1.c1ccc(SNCC2CCNCC2)cc1.
What is the InChIKey of N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine?
The InChIKey is XOFGWPZOYOPXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O.C12H18N2S/c16-13(9-1-2-9)15-12-4-3-11-8-14-6-5-10(11)7-12;1-2-4-12(5-3-1)15-14-10-11-6-8-13-9-7-11/h3-9H,1-2H2,(H,15,16);1-5,11,13-14H,6-10H2.
What are the key properties of N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine?
N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine has a molecular weight of 434.61 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-6-ylcyclopropanecarboxamide;N-phenylsulfanyl-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 142447084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).