N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide

C24H26N6OS2 — CID 166787019

IUPACN-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide
SMILESCN1CCC(Sc2cc(C(=O)NC3=CC4CC(c5cnc(N)s5)=CC=C4C=N3)ccn2)CC1
InChIInChI=1S/C24H26N6OS2/c1-30-8-5-19(6-9-30)32-22-12-16(4-7-26-22)23(31)29-21-11-18-10-15(2-3-17(18)13-27-21)20-14-28-24(25)33-20/h2-4,7,11-14,18-19H,5-6,8-10H2,1H3,(H2,25,28)(H,29,31)
InChIKeyXOCZHQIHPVYVAH-UHFFFAOYSA-N
MW478.65 g/mol
LogP3.99
Rot. Bonds5

About N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide

N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide (PubChem CID 166787019) has the molecular formula C24H26N6OS2 and a molecular weight of 478.65 g/mol. Its IUPAC name is N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide
PubChem CID166787019
Molecular FormulaC24H26N6OS2
Molecular Weight478.65 g/mol
Exact Mass478.16
IUPAC NameN-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide
SMILESCN1CCC(Sc2cc(C(=O)NC3=CC4CC(c5cnc(N)s5)=CC=C4C=N3)ccn2)CC1
InChIInChI=1S/C24H26N6OS2/c1-30-8-5-19(6-9-30)32-22-12-16(4-7-26-22)23(31)29-21-11-18-10-15(2-3-17(18)13-27-21)20-14-28-24(25)33-20/h2-4,7,11-14,18-19H,5-6,8-10H2,1H3,(H2,25,28)(H,29,31)
InChIKeyXOCZHQIHPVYVAH-UHFFFAOYSA-N
XLogP3.99
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxylic acid
CID 138591006
N-[3-(2-amino-1,3-thiazol-5-yl)-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138589244
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[2-(1,3-thiazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159348994
2-[6-(2-amino-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-cyclobutyloxy-4-pyridinyl)ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]ethanone;2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 160675350
methyl 2-cyclopropylsulfanylpyridine-4-carboxylate
CID 163367692
2-fluoro-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide
CID 115601906
2-(oxan-4-ylsulfanyl)pyridine-4-carboxylic acid
CID 55208597
1-[2-(1-methylpiperidin-4-yl)sulfanyl-4-pyridinyl]-2-[3-(1-methyltriazol-4-yl)-1,7-naphthyridin-6-yl]ethanone
CID 148801769
2-bromo-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 103752018
2-(4-hydroxycyclohexyl)sulfanyl-N-(3,4,5-trifluorophenyl)pyridine-4-carboxamide
CID 121370730
2-(2-aminoethyl)-N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 115116266
N-cyclopropyl-2-methylsulfanylpyridine-4-carboxamide
CID 126562476

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide?
The IUPAC name of N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide (CID 166787019) is N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide.
What is the SMILES notation for N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide?
The canonical SMILES for N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide is CN1CCC(Sc2cc(C(=O)NC3=CC4CC(c5cnc(N)s5)=CC=C4C=N3)ccn2)CC1.
What is the InChIKey of N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide?
The InChIKey is XOCZHQIHPVYVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS2/c1-30-8-5-19(6-9-30)32-22-12-16(4-7-26-22)23(31)29-21-11-18-10-15(2-3-17(18)13-27-21)20-14-28-24(25)33-20/h2-4,7,11-14,18-19H,5-6,8-10H2,1H3,(H2,25,28)(H,29,31).
What are the key properties of N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide?
N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide has a molecular weight of 478.65 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-1,3-thiazol-5-yl)-4a,5-dihydroisoquinolin-3-yl]-2-(1-methylpiperidin-4-yl)sulfanylpyridine-4-carboxamide is sourced from PubChem (CID 166787019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).