2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

C16H23N6O2S+ — CID 8594524

IUPAC2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESCn1nnnc1SCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H22N6O2S/c1-21-16(18-19-20-21)25-12-15(23)17-10-13-2-4-14(5-3-13)11-22-6-8-24-9-7-22/h2-5H,6-12H2,1H3,(H,17,23)/p+1
InChIKeyLBFRDOFYIZHXNY-UHFFFAOYSA-O
MW363.47 g/mol
LogP-0.97
Rot. Bonds7

About 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide

2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (PubChem CID 8594524) has the molecular formula C16H23N6O2S+ and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
PubChem CID8594524
Molecular FormulaC16H23N6O2S+
Molecular Weight363.47 g/mol
Exact Mass363.16
IUPAC Name2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
SMILESCn1nnnc1SCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H22N6O2S/c1-21-16(18-19-20-21)25-12-15(23)17-10-13-2-4-14(5-3-13)11-22-6-8-24-9-7-22/h2-5H,6-12H2,1H3,(H,17,23)/p+1
InChIKeyLBFRDOFYIZHXNY-UHFFFAOYSA-O
XLogP-0.97
TPSA86.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide (CID 8594524) is 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is Cn1nnnc1SCC(=O)NCc1ccc(C[NH+]2CCOCC2)cc1.
What is the InChIKey of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is LBFRDOFYIZHXNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N6O2S/c1-21-16(18-19-20-21)25-12-15(23)17-10-13-2-4-14(5-3-13)11-22-6-8-24-9-7-22/h2-5H,6-12H2,1H3,(H,17,23)/p+1.
What are the key properties of 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide?
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 363.47 g/mol, XLogP of -0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 8594524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).