[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate

C16H21N5O3S — CID 21295456

IUPAC[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CN(C)C(=O)CCCSc1nnnn1C
InChIInChI=1S/C16H21N5O3S/c1-12(22)24-14-8-5-4-7-13(14)11-20(2)15(23)9-6-10-25-16-17-18-19-21(16)3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyRQAHQGQMXLOBMC-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.67
Rot. Bonds8

About [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate

[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate (PubChem CID 21295456) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate
PubChem CID21295456
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CN(C)C(=O)CCCSc1nnnn1C
InChIInChI=1S/C16H21N5O3S/c1-12(22)24-14-8-5-4-7-13(14)11-20(2)15(23)9-6-10-25-16-17-18-19-21(16)3/h4-5,7-8H,6,9-11H2,1-3H3
InChIKeyRQAHQGQMXLOBMC-UHFFFAOYSA-N
XLogP1.67
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate?
The IUPAC name of [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate (CID 21295456) is [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate?
The canonical SMILES for [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate is CC(=O)Oc1ccccc1CN(C)C(=O)CCCSc1nnnn1C.
What is the InChIKey of [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate?
The InChIKey is RQAHQGQMXLOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-12(22)24-14-8-5-4-7-13(14)11-20(2)15(23)9-6-10-25-16-17-18-19-21(16)3/h4-5,7-8H,6,9-11H2,1-3H3.
What are the key properties of [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate?
[2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate has a molecular weight of 363.44 g/mol, XLogP of 1.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl-[4-(1-methyltetrazol-5-yl)sulfanylbutanoyl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 21295456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).