N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide

C17H20N2O2S — CID 126829290

IUPACN-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)NC1(CO)CCSCC1
InChIInChI=1S/C17H20N2O2S/c20-12-17(5-7-22-8-6-17)19-16(21)9-14-11-18-10-13-3-1-2-4-15(13)14/h1-4,10-11,20H,5-9,12H2,(H,19,21)
InChIKeyHQNBJIQDYICUQB-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.15
Rot. Bonds4

About N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide

N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide (PubChem CID 126829290) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide
PubChem CID126829290
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)NC1(CO)CCSCC1
InChIInChI=1S/C17H20N2O2S/c20-12-17(5-7-22-8-6-17)19-16(21)9-14-11-18-10-13-3-1-2-4-15(13)14/h1-4,10-11,20H,5-9,12H2,(H,19,21)
InChIKeyHQNBJIQDYICUQB-UHFFFAOYSA-N
XLogP2.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(isoquinolin-4-ylmethylamino)-4-methylcyclohexyl]methanol
CID 115924504
N-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 110008754
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
2-isoquinolin-4-yl-1-(2-phenylazetidin-1-yl)ethanone
CID 166348905
(4R)-N-[4-(hydroxymethyl)thian-4-yl]-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 126824514
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-isoquinolin-4-ylacetamide
CID 166252631
2-(2-aminophenyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62526209
N-(isoquinolin-4-ylmethyl)thiadiazol-5-amine
CID 107649727
N-[(4-methoxythian-4-yl)methyl]-2-naphthalen-1-ylacetamide
CID 91816762
(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
CID 103693021
N-[1-(hydroxymethyl)cyclopropyl]-2-(2-nitrophenyl)acetamide
CID 115764632
4-(chloromethyl)isoquinoline;hydrochloride
CID 12746379

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide?
The IUPAC name of N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide (CID 126829290) is N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide.
What is the SMILES notation for N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide?
The canonical SMILES for N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide is O=C(Cc1cncc2ccccc12)NC1(CO)CCSCC1.
What is the InChIKey of N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide?
The InChIKey is HQNBJIQDYICUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-12-17(5-7-22-8-6-17)19-16(21)9-14-11-18-10-13-3-1-2-4-15(13)14/h1-4,10-11,20H,5-9,12H2,(H,19,21).
What are the key properties of N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide?
N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide has a molecular weight of 316.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)thian-4-yl]-2-isoquinolin-4-ylacetamide is sourced from PubChem (CID 126829290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).