4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine

C21H25N5S — CID 655758

IUPAC4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine
SMILESCc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1
InChIInChI=1S/C21H25N5S/c1-17-7-9-19(10-8-17)20(25-13-15-27-16-14-25)21-22-23-24-26(21)12-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
InChIKeyONDBOJRMDBRDNH-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.36
Rot. Bonds6

About 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine

4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine (PubChem CID 655758) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine
PubChem CID655758
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine
SMILESCc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1
InChIInChI=1S/C21H25N5S/c1-17-7-9-19(10-8-17)20(25-13-15-27-16-14-25)21-22-23-24-26(21)12-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3
InChIKeyONDBOJRMDBRDNH-UHFFFAOYSA-N
XLogP3.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine?
The IUPAC name of 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine (CID 655758) is 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine is Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCSCC2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine?
The InChIKey is ONDBOJRMDBRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-17-7-9-19(10-8-17)20(25-13-15-27-16-14-25)21-22-23-24-26(21)12-11-18-5-3-2-4-6-18/h2-10,20H,11-16H2,1H3.
What are the key properties of 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine?
4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine has a molecular weight of 379.53 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]thiomorpholine is sourced from PubChem (CID 655758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).