N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane

C22H30N2OS — CID 145315152

IUPACN-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
SMILESCCC.CCSc1ccc(CNC(=O)c2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C19H22N2OS.C3H8/c1-2-23-18-7-3-14(4-8-18)12-21-19(22)16-5-6-17-13-20-10-9-15(17)11-16;1-3-2/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22);3H2,1-2H3
InChIKeyKXIQAGUHMIVWGK-UHFFFAOYSA-N
MW370.56 g/mol
LogP4.79
Rot. Bonds5

About N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane

N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane (PubChem CID 145315152) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
PubChem CID145315152
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
SMILESCCC.CCSc1ccc(CNC(=O)c2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C19H22N2OS.C3H8/c1-2-23-18-7-3-14(4-8-18)12-21-19(22)16-5-6-17-13-20-10-9-15(17)11-16;1-3-2/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22);3H2,1-2H3
InChIKeyKXIQAGUHMIVWGK-UHFFFAOYSA-N
XLogP4.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
(8R)-N-[(4-ethylsulfanylphenyl)methyl]-8-propan-2-yl-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 163872641
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
N-[(4-ethylsulfanylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110794525
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 82171878
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[3-(dimethylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489069
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-hydroxy-4-methylbenzamide
CID 105357527
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
CID 105357575
N-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998680
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methylfuran-3-carboxamide
CID 105357534
N-(1-hydroxy-2-methylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 110489043

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane (CID 145315152) is N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane is CCC.CCSc1ccc(CNC(=O)c2ccc3c(c2)CCNC3)cc1.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane?
The InChIKey is KXIQAGUHMIVWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.C3H8/c1-2-23-18-7-3-14(4-8-18)12-21-19(22)16-5-6-17-13-20-10-9-15(17)11-16;1-3-2/h3-8,11,20H,2,9-10,12-13H2,1H3,(H,21,22);3H2,1-2H3.
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane?
N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane has a molecular weight of 370.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane is sourced from PubChem (CID 145315152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).