2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

C21H26N6OS2 — CID 3206710

IUPAC2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C21H26N6OS2/c1-15-8-6-7-11-27(15)19(28)14-30-21-25-24-18(26(21)2)12-22-20-23-17(13-29-20)16-9-4-3-5-10-16/h3-5,9-10,13,15H,6-8,11-12,14H2,1-2H3,(H,22,23)
InChIKeyPDAKWZRAVISJOM-UHFFFAOYSA-N
MW442.61 g/mol
LogP4.04
Rot. Bonds7

About 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone

2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 3206710) has the molecular formula C21H26N6OS2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID3206710
Molecular FormulaC21H26N6OS2
Molecular Weight442.61 g/mol
Exact Mass442.16
IUPAC Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1C(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C
InChIInChI=1S/C21H26N6OS2/c1-15-8-6-7-11-27(15)19(28)14-30-21-25-24-18(26(21)2)12-22-20-23-17(13-29-20)16-9-4-3-5-10-16/h3-5,9-10,13,15H,6-8,11-12,14H2,1-2H3,(H,22,23)
InChIKeyPDAKWZRAVISJOM-UHFFFAOYSA-N
XLogP4.04
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(4-acetamidophenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23857854
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3685808
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1440505
1-(2-methylpiperidin-1-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-1-one
CID 133372121
methyl 3-[[2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3666822
1-[(2S)-2-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2699902
N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3882356
2-[[5-[(2-anilino-1,3-thiazol-4-yl)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 98097449
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 40856252
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3138822
2-[[4-ethyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1440565
1-(2-methylpiperidin-1-yl)-2-[(12-phenyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanone
CID 3672827

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone (CID 3206710) is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1C(=O)CSc1nnc(CNc2nc(-c3ccccc3)cs2)n1C.
What is the InChIKey of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is PDAKWZRAVISJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS2/c1-15-8-6-7-11-27(15)19(28)14-30-21-25-24-18(26(21)2)12-22-20-23-17(13-29-20)16-9-4-3-5-10-16/h3-5,9-10,13,15H,6-8,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone?
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 442.61 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3206710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).