1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

C14H23N5O2S — CID 127667265

IUPAC1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CC1CCCO1)N1CCCCCC1
InChIInChI=1S/C14H23N5O2S/c20-13(18-7-3-1-2-4-8-18)11-22-14-15-16-17-19(14)10-12-6-5-9-21-12/h12H,1-11H2
InChIKeyUGEIIDWXSQCYMW-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.35
Rot. Bonds5

About 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone

1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 127667265) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
PubChem CID127667265
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1CC1CCCO1)N1CCCCCC1
InChIInChI=1S/C14H23N5O2S/c20-13(18-7-3-1-2-4-8-18)11-22-14-15-16-17-19(14)10-12-6-5-9-21-12/h12H,1-11H2
InChIKeyUGEIIDWXSQCYMW-UHFFFAOYSA-N
XLogP1.35
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55429800
1-(4-benzylpiperazin-4-ium-1-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 9380044
1-[2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]imidazolidin-2-one
CID 9292064
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 24653172
2-[4-[2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 41103103
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046072
N-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51240238
5-(3-chloroprop-2-enylsulfanyl)-1-(oxolan-2-ylmethyl)tetrazole
CID 72691656
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51259109
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone (CID 127667265) is 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1CC1CCCO1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is UGEIIDWXSQCYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c20-13(18-7-3-1-2-4-8-18)11-22-14-15-16-17-19(14)10-12-6-5-9-21-12/h12H,1-11H2.
What are the key properties of 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 325.44 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 127667265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).