[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

C20H25N7O2S2 — CID 87913860

IUPAC[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCSc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C20H25N7O2S2/c1-14(31-19-23-25-26-24-19)16-6-11-27(12-7-16)20(28)29-17-4-2-15(3-5-17)8-13-30-18-21-9-10-22-18/h2-5,9-10,14,16H,6-8,11-13H2,1H3,(H,21,22)(H,23,24,25,26)
InChIKeyMIJCOLISKJWZGV-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.65
Rot. Bonds8

About [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate

[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (PubChem CID 87913860) has the molecular formula C20H25N7O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
PubChem CID87913860
Molecular FormulaC20H25N7O2S2
Molecular Weight459.60 g/mol
Exact Mass459.15
IUPAC Name[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
SMILESCC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCSc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C20H25N7O2S2/c1-14(31-19-23-25-26-24-19)16-6-11-27(12-7-16)20(28)29-17-4-2-15(3-5-17)8-13-30-18-21-9-10-22-18/h2-5,9-10,14,16H,6-8,11-13H2,1H3,(H,21,22)(H,23,24,25,26)
InChIKeyMIJCOLISKJWZGV-UHFFFAOYSA-N
XLogP3.65
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
CID 87913905
[4-[2-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
CID 87878024
2-[4-[1-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperidin-4-yl]oxyphenyl]acetic acid
CID 11190842
6-[4-[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenoxy]carbonylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 11316958
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(1H-imidazol-2-ylsulfanyl)piperidine-1-carboxylate
CID 87913938
[4-(2-aminoethyl)phenyl] 4-methylpiperidine-1-carboxylate
CID 79337661
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate
CID 90316654
[5-[[4-[(2-methylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 11478380
2-(1H-imidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 103705488
4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate (CID 87913860) is [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is CC(Sc1nn[nH]n1)C1CCN(C(=O)Oc2ccc(CCSc3ncc[nH]3)cc2)CC1.
What is the InChIKey of [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
The InChIKey is MIJCOLISKJWZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S2/c1-14(31-19-23-25-26-24-19)16-6-11-27(12-7-16)20(28)29-17-4-2-15(3-5-17)8-13-30-18-21-9-10-22-18/h2-5,9-10,14,16H,6-8,11-13H2,1H3,(H,21,22)(H,23,24,25,26).
What are the key properties of [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate?
[4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate has a molecular weight of 459.60 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1H-imidazol-2-ylsulfanyl)ethyl]phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87913860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).