N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide

C18H20N2O2S — CID 90635835

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C18H20N2O2S/c1-20(18(21)16-8-5-9-19-17(16)23-2)11-15-10-13-6-3-4-7-14(13)12-22-15/h3-9,15H,10-12H2,1-2H3
InChIKeyJFLHKQFAMZICMY-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.02
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 90635835) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
PubChem CID90635835
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)N(C)CC1Cc2ccccc2CO1
InChIInChI=1S/C18H20N2O2S/c1-20(18(21)16-8-5-9-19-17(16)23-2)11-15-10-13-6-3-4-7-14(13)12-22-15/h3-9,15H,10-12H2,1-2H3
InChIKeyJFLHKQFAMZICMY-UHFFFAOYSA-N
XLogP3.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide (CID 90635835) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide is CSc1ncccc1C(=O)N(C)CC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is JFLHKQFAMZICMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-20(18(21)16-8-5-9-19-17(16)23-2)11-15-10-13-6-3-4-7-14(13)12-22-15/h3-9,15H,10-12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 90635835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).