4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine

C18H27N5OS — CID 656075

IUPAC4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine
SMILESCCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1
InChIInChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3
InChIKeyOVNCIVBGQBDHTO-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.96
Rot. Bonds6

About 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine

4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine (PubChem CID 656075) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine
PubChem CID656075
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine
SMILESCCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1
InChIInChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3
InChIKeyOVNCIVBGQBDHTO-UHFFFAOYSA-N
XLogP2.96
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine?
The IUPAC name of 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine (CID 656075) is 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine is CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1.
What is the InChIKey of 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine?
The InChIKey is OVNCIVBGQBDHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-5-18(2,3)23-17(19-20-21-23)16(22-10-12-25-13-11-22)14-8-6-7-9-15(14)24-4/h6-9,16H,5,10-13H2,1-4H3.
What are the key properties of 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine?
4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine has a molecular weight of 361.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]thiomorpholine is sourced from PubChem (CID 656075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).