N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C15H17N5O2S — CID 90575103

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccccc1OCC#CCNC(=O)CSc1nnnn1C
InChIInChI=1S/C15H17N5O2S/c1-12-7-3-4-8-13(12)22-10-6-5-9-16-14(21)11-23-15-17-18-19-20(15)2/h3-4,7-8H,9-11H2,1-2H3,(H,16,21)
InChIKeyAKTXQORHLPVFMU-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.81
Rot. Bonds6

About N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 90575103) has the molecular formula C15H17N5O2S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID90575103
Molecular FormulaC15H17N5O2S
Molecular Weight331.40 g/mol
Exact Mass331.11
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccccc1OCC#CCNC(=O)CSc1nnnn1C
InChIInChI=1S/C15H17N5O2S/c1-12-7-3-4-8-13(12)22-10-6-5-9-16-14(21)11-23-15-17-18-19-20(15)2/h3-4,7-8H,9-11H2,1-2H3,(H,16,21)
InChIKeyAKTXQORHLPVFMU-UHFFFAOYSA-N
XLogP0.81
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90577590
N-[2-(2-methoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8594453
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231138
N-(2-ethylphenyl)-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]acetamide
CID 8594389
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90575087
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
CID 90575257
2-(1-methyltetrazol-5-yl)sulfanyl-N-pyrimidin-2-ylacetamide
CID 1301816
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
N-[4-(2-methylphenoxy)but-2-ynyl]-3-(tetrazol-1-yl)benzamide
CID 90575079
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
1-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]piperidine-3-carboxamide
CID 90575138
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 90575103) is N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cc1ccccc1OCC#CCNC(=O)CSc1nnnn1C.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is AKTXQORHLPVFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S/c1-12-7-3-4-8-13(12)22-10-6-5-9-16-14(21)11-23-15-17-18-19-20(15)2/h3-4,7-8H,9-11H2,1-2H3,(H,16,21).
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 331.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 90575103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).