5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole

C14H21N5O2S — CID 56781334

IUPAC5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSc2nnnn2C2CCOCC2)o1
InChIInChI=1S/C14H21N5O2S/c1-14(2,3)11-8-15-12(21-11)9-22-13-16-17-18-19(13)10-4-6-20-7-5-10/h8,10H,4-7,9H2,1-3H3
InChIKeyPAUYCBOGINLPIE-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.60
Rot. Bonds4

About 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole

5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 56781334) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID56781334
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
SMILESCC(C)(C)c1cnc(CSc2nnnn2C2CCOCC2)o1
InChIInChI=1S/C14H21N5O2S/c1-14(2,3)11-8-15-12(21-11)9-22-13-16-17-18-19(13)10-4-6-20-7-5-10/h8,10H,4-7,9H2,1-3H3
InChIKeyPAUYCBOGINLPIE-UHFFFAOYSA-N
XLogP2.60
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole (CID 56781334) is 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole is CC(C)(C)c1cnc(CSc2nnnn2C2CCOCC2)o1.
What is the InChIKey of 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is PAUYCBOGINLPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-14(2,3)11-8-15-12(21-11)9-22-13-16-17-18-19(13)10-4-6-20-7-5-10/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole?
5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 323.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[1-(oxan-4-yl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 56781334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).