N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide

C23H23N3OS — CID 78890746

IUPACN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)cc1
InChIInChI=1S/C23H23N3OS/c1-28-21-9-7-19(8-10-21)23(27)25-15-17-6-11-22(24-14-17)26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,27)
InChIKeyZZXQPDHOFDVPKO-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.30
Rot. Bonds5

About N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide

N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide (PubChem CID 78890746) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide
PubChem CID78890746
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)cc1
InChIInChI=1S/C23H23N3OS/c1-28-21-9-7-19(8-10-21)23(27)25-15-17-6-11-22(24-14-17)26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,27)
InChIKeyZZXQPDHOFDVPKO-UHFFFAOYSA-N
XLogP4.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84571049
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55801262
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
CID 55801413
3-amino-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 47059036
N-[2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 55858511
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55801199
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methoxy-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55801389
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea
CID 87005106
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,2-dimethoxyethyl)pyridine-3-carboxamide
CID 84570649
N-[2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylcarbamoylamino]ethyl]furan-2-carboxamide
CID 55792843
2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide
CID 55801034
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55801483

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide (CID 78890746) is N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCc2ccc(N3CCc4ccccc4C3)nc2)cc1.
What is the InChIKey of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide?
The InChIKey is ZZXQPDHOFDVPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-28-21-9-7-19(8-10-21)23(27)25-15-17-6-11-22(24-14-17)26-13-12-18-4-2-3-5-20(18)16-26/h2-11,14H,12-13,15-16H2,1H3,(H,25,27).
What are the key properties of N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide?
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide has a molecular weight of 389.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 78890746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).