2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone

C13H18N6O3S2 — CID 127890522

IUPAC2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCN(S(=O)(=O)c3ncn[nH]3)CC2)c(C)s1
InChIInChI=1S/C13H18N6O3S2/c1-9-11(16-10(2)23-9)7-12(20)18-3-5-19(6-4-18)24(21,22)13-14-8-15-17-13/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyUTBUPWIJRPBHHY-UHFFFAOYSA-N
MW370.46 g/mol
LogP-0.05
Rot. Bonds4

About 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone

2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone (PubChem CID 127890522) has the molecular formula C13H18N6O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone
PubChem CID127890522
Molecular FormulaC13H18N6O3S2
Molecular Weight370.46 g/mol
Exact Mass370.09
IUPAC Name2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone
SMILESCc1nc(CC(=O)N2CCN(S(=O)(=O)c3ncn[nH]3)CC2)c(C)s1
InChIInChI=1S/C13H18N6O3S2/c1-9-11(16-10(2)23-9)7-12(20)18-3-5-19(6-4-18)24(21,22)13-14-8-15-17-13/h8H,3-7H2,1-2H3,(H,14,15,17)
InChIKeyUTBUPWIJRPBHHY-UHFFFAOYSA-N
XLogP-0.05
TPSA112.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 91833282
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 126793479
2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 136534115
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2124489
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 34182855
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7531218
2-(1,2-benzoxazol-3-yl)-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 38076700
3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 91951779
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 55428665
2-(1-methylimidazol-2-yl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 4881938
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone (CID 127890522) is 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone is Cc1nc(CC(=O)N2CCN(S(=O)(=O)c3ncn[nH]3)CC2)c(C)s1.
What is the InChIKey of 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone?
The InChIKey is UTBUPWIJRPBHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S2/c1-9-11(16-10(2)23-9)7-12(20)18-3-5-19(6-4-18)24(21,22)13-14-8-15-17-13/h8H,3-7H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone?
2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone has a molecular weight of 370.46 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-[4-(1H-1,2,4-triazol-5-ylsulfonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 127890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).