2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide

C14H19FN6OS — CID 91789990

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
SMILESCN(CC(=O)NCCSc1nnnn1C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN6OS/c1-20(9-11-3-5-12(15)6-4-11)10-13(22)16-7-8-23-14-17-18-19-21(14)2/h3-6H,7-10H2,1-2H3,(H,16,22)
InChIKeyNWCAWZDSIXWPRY-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.69
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide

2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide (PubChem CID 91789990) has the molecular formula C14H19FN6OS and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
PubChem CID91789990
Molecular FormulaC14H19FN6OS
Molecular Weight338.41 g/mol
Exact Mass338.13
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
SMILESCN(CC(=O)NCCSc1nnnn1C)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN6OS/c1-20(9-11-3-5-12(15)6-4-11)10-13(22)16-7-8-23-14-17-18-19-21(14)2/h3-6H,7-10H2,1-2H3,(H,16,22)
InChIKeyNWCAWZDSIXWPRY-UHFFFAOYSA-N
XLogP0.69
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
3-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 47318483
2-[(4-bromophenyl)methyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2541418
N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
CID 50972244
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91771033
N-[(4-methylsulfanylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 2996892
2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxo-1H-pyridine-4-carboxamide
CID 77098009
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62578977
2-[(4-fluorophenyl)methyl-methylamino]-N-(propylcarbamoyl)acetamide
CID 9251739
2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide
CID 91835256

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide (CID 91789990) is 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide is CN(CC(=O)NCCSc1nnnn1C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide?
The InChIKey is NWCAWZDSIXWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6OS/c1-20(9-11-3-5-12(15)6-4-11)10-13(22)16-7-8-23-14-17-18-19-21(14)2/h3-6H,7-10H2,1-2H3,(H,16,22).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide?
2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide has a molecular weight of 338.41 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]acetamide is sourced from PubChem (CID 91789990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).