methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate

C15H19N5O4S — CID 55979185

IUPACmethyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCSc2nnnn2C)c(C)c1
InChIInChI=1S/C15H19N5O4S/c1-10-8-11(24-9-14(22)23-3)4-5-12(10)16-13(21)6-7-25-15-17-18-19-20(15)2/h4-5,8H,6-7,9H2,1-3H3,(H,16,21)
InChIKeyXRVTWEBMUOTPMO-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.19
Rot. Bonds8

About methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate

methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate (PubChem CID 55979185) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate
PubChem CID55979185
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Namemethyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)CCSc2nnnn2C)c(C)c1
InChIInChI=1S/C15H19N5O4S/c1-10-8-11(24-9-14(22)23-3)4-5-12(10)16-13(21)6-7-25-15-17-18-19-20(15)2/h4-5,8H,6-7,9H2,1-3H3,(H,16,21)
InChIKeyXRVTWEBMUOTPMO-UHFFFAOYSA-N
XLogP1.19
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(2-methoxyethoxy)-4-methylphenyl]-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 55991510
N-(2-methoxy-5-methylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387877
methyl 2-[4-(4-aminobutanoylamino)-3-methylphenoxy]acetate
CID 119299848
N-(2,4-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081017
N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
CID 50972244
N-(2-chlorophenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 17387870
2-[4-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-3-methylphenoxy]acetic acid
CID 119231456
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365
methyl (3S)-3-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]-3-phenylpropanoate
CID 94645364
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51088887
methyl 2-[3-methyl-4-[3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoylamino]phenoxy]acetate
CID 55915985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate (CID 55979185) is methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)CCSc2nnnn2C)c(C)c1.
What is the InChIKey of methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate?
The InChIKey is XRVTWEBMUOTPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-10-8-11(24-9-14(22)23-3)4-5-12(10)16-13(21)6-7-25-15-17-18-19-20(15)2/h4-5,8H,6-7,9H2,1-3H3,(H,16,21).
What are the key properties of methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate?
methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate has a molecular weight of 365.42 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-4-[3-(1-methyltetrazol-5-yl)sulfanylpropanoylamino]phenoxy]acetate is sourced from PubChem (CID 55979185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).