[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate

C23H27N5O2S — CID 11396480

IUPAC[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCc1cccc(CCc2ccc(OC(=O)N3CCC(CSc4ncn[nH]4)CC3)cc2)n1
InChIInChI=1S/C23H27N5O2S/c1-17-3-2-4-20(26-17)8-5-18-6-9-21(10-7-18)30-23(29)28-13-11-19(12-14-28)15-31-22-24-16-25-27-22/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,24,25,27)
InChIKeyCWVVZWBVLFDTIH-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.30
Rot. Bonds7

About [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate

[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate (PubChem CID 11396480) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
PubChem CID11396480
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate
SMILESCc1cccc(CCc2ccc(OC(=O)N3CCC(CSc4ncn[nH]4)CC3)cc2)n1
InChIInChI=1S/C23H27N5O2S/c1-17-3-2-4-20(26-17)8-5-18-6-9-21(10-7-18)30-23(29)28-13-11-19(12-14-28)15-31-22-24-16-25-27-22/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,24,25,27)
InChIKeyCWVVZWBVLFDTIH-UHFFFAOYSA-N
XLogP4.30
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate?
The IUPAC name of [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate (CID 11396480) is [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate?
The canonical SMILES for [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate is Cc1cccc(CCc2ccc(OC(=O)N3CCC(CSc4ncn[nH]4)CC3)cc2)n1.
What is the InChIKey of [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate?
The InChIKey is CWVVZWBVLFDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-3-2-4-20(26-17)8-5-18-6-9-21(10-7-18)30-23(29)28-13-11-19(12-14-28)15-31-22-24-16-25-27-22/h2-4,6-7,9-10,16,19H,5,8,11-15H2,1H3,(H,24,25,27).
What are the key properties of [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate?
[4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(6-methyl-2-pyridinyl)ethyl]phenyl] 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11396480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).