1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C15H21N5O2S2 — CID 118793945

IUPAC1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCC(c3nnc(CO)n3C)CC2)n1
InChIInChI=1S/C15H21N5O2S2/c1-10-8-23-15(16-10)24-9-13(22)20-5-3-11(4-6-20)14-18-17-12(7-21)19(14)2/h8,11,21H,3-7,9H2,1-2H3
InChIKeyCWCYKERXJZJUPS-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.57
Rot. Bonds5

About 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 118793945) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
PubChem CID118793945
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
SMILESCc1csc(SCC(=O)N2CCC(c3nnc(CO)n3C)CC2)n1
InChIInChI=1S/C15H21N5O2S2/c1-10-8-23-15(16-10)24-9-13(22)20-5-3-11(4-6-20)14-18-17-12(7-21)19(14)2/h8,11,21H,3-7,9H2,1-2H3
InChIKeyCWCYKERXJZJUPS-UHFFFAOYSA-N
XLogP1.57
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 4235369
1-[(3R)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 99961915
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 72875544
1-(azepan-1-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 4005954
1-[4-[5-[[2-hydroxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72857711
(5-cyclooctyl-4-methyl-1,2,4-triazol-3-yl)methanol
CID 115396998
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
1-(3-ethoxy-4-hydroxypyrrolidin-1-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 156609345
1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 118780074
1-[2-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 71800793
N-[1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-1-oxopentan-2-yl]acetamide
CID 90652202
N,N-dimethyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]piperidine-1-carboxamide
CID 138046894

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 118793945) is 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2CCC(c3nnc(CO)n3C)CC2)n1.
What is the InChIKey of 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
The InChIKey is CWCYKERXJZJUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c1-10-8-23-15(16-10)24-9-13(22)20-5-3-11(4-6-20)14-18-17-12(7-21)19(14)2/h8,11,21H,3-7,9H2,1-2H3.
What are the key properties of 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?
1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 118793945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).