1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

C21H32N4S2 — CID 57345731

IUPAC1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESC[C@H](C1CCCCC1)n1c(SCCN2CCCCC2)nnc1-c1ccsc1
InChIInChI=1S/C21H32N4S2/c1-17(18-8-4-2-5-9-18)25-20(19-10-14-26-16-19)22-23-21(25)27-15-13-24-11-6-3-7-12-24/h10,14,16-18H,2-9,11-13,15H2,1H3/t17-/m1/s1
InChIKeyDBLQPUILZNVYJT-QGZVFWFLSA-N
MW404.65 g/mol
LogP5.73
Rot. Bonds7

About 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine

1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (PubChem CID 57345731) has the molecular formula C21H32N4S2 and a molecular weight of 404.65 g/mol. Its IUPAC name is 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
PubChem CID57345731
Molecular FormulaC21H32N4S2
Molecular Weight404.65 g/mol
Exact Mass404.21
IUPAC Name1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
SMILESC[C@H](C1CCCCC1)n1c(SCCN2CCCCC2)nnc1-c1ccsc1
InChIInChI=1S/C21H32N4S2/c1-17(18-8-4-2-5-9-18)25-20(19-10-14-26-16-19)22-23-21(25)27-15-13-24-11-6-3-7-12-24/h10,14,16-18H,2-9,11-13,15H2,1H3/t17-/m1/s1
InChIKeyDBLQPUILZNVYJT-QGZVFWFLSA-N
XLogP5.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The IUPAC name of 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine (CID 57345731) is 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The canonical SMILES for 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is C[C@H](C1CCCCC1)n1c(SCCN2CCCCC2)nnc1-c1ccsc1.
What is the InChIKey of 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
The InChIKey is DBLQPUILZNVYJT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N4S2/c1-17(18-8-4-2-5-9-18)25-20(19-10-14-26-16-19)22-23-21(25)27-15-13-24-11-6-3-7-12-24/h10,14,16-18H,2-9,11-13,15H2,1H3/t17-/m1/s1.
What are the key properties of 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine?
1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine has a molecular weight of 404.65 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(1R)-1-cyclohexylethyl]-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine is sourced from PubChem (CID 57345731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).