5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol

C19H23N5OS — CID 176918012

IUPAC5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
SMILESCCN1CCC[C@@H](Nc2nnc(-c3cc4ccsc4cc3O)c(C)n2)C1
InChIInChI=1S/C19H23N5OS/c1-3-24-7-4-5-14(11-24)21-19-20-12(2)18(22-23-19)15-9-13-6-8-26-17(13)10-16(15)25/h6,8-10,14,25H,3-5,7,11H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChIKeyNKNMNCSDORWOHR-CQSZACIVSA-N
MW369.49 g/mol
LogP3.66
Rot. Bonds4

About 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol

5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol (PubChem CID 176918012) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol.

Molecular Properties

Compound Name5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
PubChem CID176918012
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
SMILESCCN1CCC[C@@H](Nc2nnc(-c3cc4ccsc4cc3O)c(C)n2)C1
InChIInChI=1S/C19H23N5OS/c1-3-24-7-4-5-14(11-24)21-19-20-12(2)18(22-23-19)15-9-13-6-8-26-17(13)10-16(15)25/h6,8-10,14,25H,3-5,7,11H2,1-2H3,(H,20,21,23)/t14-/m1/s1
InChIKeyNKNMNCSDORWOHR-CQSZACIVSA-N
XLogP3.66
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol with MolForge

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Related Compounds

6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918117
5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
CID 176918087
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
CID 171787638
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
[2-[5-[(Z)-2-aminoprop-1-enyl]-3-[(1-ethylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-methylphenyl]-hydroxy-methylsulfanium
CID 169154043
2-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-4-carbothioamide
CID 107546898
methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
CID 171787610
6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918061
2-[7-[[(3R)-1-ethylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-methylphenol
CID 171852246
2-[6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-fluoropyridazin-3-yl]-5-fluoro-3-methylphenol
CID 170381735

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol?
The IUPAC name of 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol (CID 176918012) is 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol.
What is the SMILES notation for 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol?
The canonical SMILES for 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol is CCN1CCC[C@@H](Nc2nnc(-c3cc4ccsc4cc3O)c(C)n2)C1.
What is the InChIKey of 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol?
The InChIKey is NKNMNCSDORWOHR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-3-24-7-4-5-14(11-24)21-19-20-12(2)18(22-23-19)15-9-13-6-8-26-17(13)10-16(15)25/h6,8-10,14,25H,3-5,7,11H2,1-2H3,(H,20,21,23)/t14-/m1/s1.
What are the key properties of 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol?
5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol has a molecular weight of 369.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol is sourced from PubChem (CID 176918012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).