2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C26H32N6OS — CID 41102694

IUPAC2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESC[C@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C26H32N6OS/c1-20-8-5-6-12-23(20)32-25(21-9-7-13-27-18-21)28-29-26(32)34-19-24(33)31-16-14-30(15-17-31)22-10-3-2-4-11-22/h2-4,7,9-11,13,18,20,23H,5-6,8,12,14-17,19H2,1H3/t20-,23-/m0/s1
InChIKeyVZSXVBCAGXXPBK-REWPJTCUSA-N
MW476.65 g/mol
LogP4.53
Rot. Bonds6

About 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 41102694) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID41102694
Molecular FormulaC26H32N6OS
Molecular Weight476.65 g/mol
Exact Mass476.24
IUPAC Name2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESC[C@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C26H32N6OS/c1-20-8-5-6-12-23(20)32-25(21-9-7-13-27-18-21)28-29-26(32)34-19-24(33)31-16-14-30(15-17-31)22-10-3-2-4-11-22/h2-4,7,9-11,13,18,20,23H,5-6,8,12,14-17,19H2,1H3/t20-,23-/m0/s1
InChIKeyVZSXVBCAGXXPBK-REWPJTCUSA-N
XLogP4.53
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40856899
1-[2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856748
1-[2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 40856750
1-(2,3-dihydroindol-1-yl)-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2081247
2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40856734
N-ethyl-2-[[4-[(1R,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40856718
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 2471679
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999569
1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41227615
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 4780657
N-(2-methoxyphenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26916449

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 41102694) is 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is C[C@H]1CCCC[C@@H]1n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccnc1.
What is the InChIKey of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is VZSXVBCAGXXPBK-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-20-8-5-6-12-23(20)32-25(21-9-7-13-27-18-21)28-29-26(32)34-19-24(33)31-16-14-30(15-17-31)22-10-3-2-4-11-22/h2-4,7,9-11,13,18,20,23H,5-6,8,12,14-17,19H2,1H3/t20-,23-/m0/s1.
What are the key properties of 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 476.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 41102694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).