2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone

C19H27ClN6OS2 — CID 24650506

IUPAC2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1C1CCCCC1
InChIInChI=1S/C19H27ClN6OS2/c20-16-7-6-15(29-16)12-24-8-10-25(11-9-24)17(27)13-28-19-23-22-18(26(19)21)14-4-2-1-3-5-14/h6-7,14H,1-5,8-13,21H2
InChIKeyIJOFJFOHSQLUJP-UHFFFAOYSA-N
MW455.05 g/mol
LogP3.19
Rot. Bonds6

About 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 24650506) has the molecular formula C19H27ClN6OS2 and a molecular weight of 455.05 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
PubChem CID24650506
Molecular FormulaC19H27ClN6OS2
Molecular Weight455.05 g/mol
Exact Mass454.14
IUPAC Name2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESNn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1C1CCCCC1
InChIInChI=1S/C19H27ClN6OS2/c20-16-7-6-15(29-16)12-24-8-10-25(11-9-24)17(27)13-28-19-23-22-18(26(19)21)14-4-2-1-3-5-14/h6-7,14H,1-5,8-13,21H2
InChIKeyIJOFJFOHSQLUJP-UHFFFAOYSA-N
XLogP3.19
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.05
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 7743205
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24559279
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17482717
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9141667
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17476878
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 9204575
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38079657
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119832768
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 103813296
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9141722

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone (CID 24650506) is 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone is Nn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nnc1C1CCCCC1.
What is the InChIKey of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is IJOFJFOHSQLUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6OS2/c20-16-7-6-15(29-16)12-24-8-10-25(11-9-24)17(27)13-28-19-23-22-18(26(19)21)14-4-2-1-3-5-14/h6-7,14H,1-5,8-13,21H2.
What are the key properties of 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 455.05 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24650506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).