ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate

C13H20N6O3S — CID 26388979

IUPACethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C13H20N6O3S/c1-2-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10-3-4-10/h10H,2-9H2,1H3
InChIKeyFHUIHOCOXIYYAK-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.40
Rot. Bonds5

About ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 26388979) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID26388979
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Nameethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1
InChIInChI=1S/C13H20N6O3S/c1-2-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10-3-4-10/h10H,2-9H2,1H3
InChIKeyFHUIHOCOXIYYAK-UHFFFAOYSA-N
XLogP0.40
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-Isopropyl-1H-tetrazol-5-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 655177
N,N-diethyl-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylacetamide
CID 53604175
1-(4-Acetylpiperazin-1-yl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 16380934
1-(2,6-Dimethylmorpholin-4-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 17395263
1-(4-Acetylpiperazin-1-yl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylethanone
CID 24522831
1-(4-Acetylpiperazin-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
CID 24677824
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 25389500
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503314
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503328
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 25503335
Ethyl 4-[2-(1-propan-2-yltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 27139122
2-[1-(1-Ethoxycarbonylpiperidin-4-yl)tetrazol-5-yl]sulfanylacetic acid
CID 29070626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate (CID 26388979) is ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1.
What is the InChIKey of ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is FHUIHOCOXIYYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-2-22-13(21)18-7-5-17(6-8-18)11(20)9-23-12-14-15-16-19(12)10-3-4-10/h10H,2-9H2,1H3.
What are the key properties of ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 26388979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).