2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

C23H24N4O2S — CID 37314091

IUPAC2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESNC(=O)CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C23H24N4O2S/c24-22(28)15-30-21-7-3-2-6-17(21)23(29)26-19-8-9-20(27-12-4-1-5-13-27)16-10-11-25-14-18(16)19/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,28)(H,26,29)
InChIKeyNRVMQKPRGDMDTH-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.05
Rot. Bonds6

About 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (PubChem CID 37314091) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.

Molecular Properties

Compound Name2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
PubChem CID37314091
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESNC(=O)CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12
InChIInChI=1S/C23H24N4O2S/c24-22(28)15-30-21-7-3-2-6-17(21)23(29)26-19-8-9-20(27-12-4-1-5-13-27)16-10-11-25-14-18(16)19/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,28)(H,26,29)
InChIKeyNRVMQKPRGDMDTH-UHFFFAOYSA-N
XLogP4.05
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 25413509
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
CID 166382537
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
CID 39235528
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
CID 166382545
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)butanamide
CID 26075000
2-cyclohexyloxy-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 71889674
2-(4-methoxyphenyl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 26074503

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The IUPAC name of 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (CID 37314091) is 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.
What is the SMILES notation for 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The canonical SMILES for 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is NC(=O)CSc1ccccc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12.
What is the InChIKey of 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The InChIKey is NRVMQKPRGDMDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c24-22(28)15-30-21-7-3-2-6-17(21)23(29)26-19-8-9-20(27-12-4-1-5-13-27)16-10-11-25-14-18(16)19/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,28)(H,26,29).
What are the key properties of 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide has a molecular weight of 420.54 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is sourced from PubChem (CID 37314091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).