ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate

C14H17N5O3S — CID 94117127

IUPACethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2sccc2-n2cnnn2)C1
InChIInChI=1S/C14H17N5O3S/c1-2-22-14(21)10-4-3-6-18(8-10)13(20)12-11(5-7-23-12)19-9-15-16-17-19/h5,7,9-10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyWLEJRHIEDMHATR-JTQLQIEISA-N
MW335.39 g/mol
LogP1.14
Rot. Bonds4

About ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate (PubChem CID 94117127) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate
PubChem CID94117127
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Nameethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2sccc2-n2cnnn2)C1
InChIInChI=1S/C14H17N5O3S/c1-2-22-14(21)10-4-3-6-18(8-10)13(20)12-11(5-7-23-12)19-9-15-16-17-19/h5,7,9-10H,2-4,6,8H2,1H3/t10-/m0/s1
InChIKeyWLEJRHIEDMHATR-JTQLQIEISA-N
XLogP1.14
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(3-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 61340323
pyrrolidin-1-yl-[3-(tetrazol-1-yl)thiophen-2-yl]methanone
CID 47187933
ethyl 1-(3-chlorothiophene-2-carbonyl)piperidine-3-carboxylate
CID 80642246
(3-methylpiperazin-1-yl)-[3-(tetrazol-1-yl)thiophen-2-yl]methanone;hydrochloride
CID 119580143
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
CID 81344391
ethyl 1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43406985
ethyl 1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylate
CID 46524573
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
4-[3-(tetrazol-1-yl)thiophene-2-carbonyl]-1,4-diazepan-2-one
CID 62898172
ethyl 1-(2-methyl-2-thiophen-2-ylpropanoyl)piperidine-3-carboxylate
CID 110698415

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate (CID 94117127) is ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2sccc2-n2cnnn2)C1.
What is the InChIKey of ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is WLEJRHIEDMHATR-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-2-22-14(21)10-4-3-6-18(8-10)13(20)12-11(5-7-23-12)19-9-15-16-17-19/h5,7,9-10H,2-4,6,8H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-(tetrazol-1-yl)thiophene-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 94117127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).