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

C14H13F2N5O2S — CID 90577590

IUPACN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C14H13F2N5O2S/c1-21-14(18-19-20-21)24-9-13(22)17-6-2-3-7-23-12-5-4-10(15)8-11(12)16/h4-5,8H,6-7,9H2,1H3,(H,17,22)
InChIKeyRHHYWKHONUUSTP-UHFFFAOYSA-N
MW353.35 g/mol
LogP0.78
Rot. Bonds6

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

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 90577590) has the molecular formula C14H13F2N5O2S and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID90577590
Molecular FormulaC14H13F2N5O2S
Molecular Weight353.35 g/mol
Exact Mass353.08
IUPAC NameN-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C14H13F2N5O2S/c1-21-14(18-19-20-21)24-9-13(22)17-6-2-3-7-23-12-5-4-10(15)8-11(12)16/h4-5,8H,6-7,9H2,1H3,(H,17,22)
InChIKeyRHHYWKHONUUSTP-UHFFFAOYSA-N
XLogP0.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.78
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-methylphenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 90575103
2-cyclopentylsulfanyl-N-[4-(2,4-difluorophenoxy)but-2-ynyl]acetamide
CID 90577572
3-chloro-N-[4-(2,4-difluorophenoxy)but-2-ynyl]propanamide
CID 90577651
ethyl 2-[4-(2,4-difluorophenoxy)but-2-ynylamino]-2-oxoacetate
CID 90577648
N-[4-(2,4-difluorophenoxy)but-2-ynyl]pentanamide
CID 90577630
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90577594
N-[(2-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9231138
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90577778
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 30619760
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90577578
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3,5-dimethylbenzamide
CID 90577659
N-(3,4-diethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8021977

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 90577590) is N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is RHHYWKHONUUSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5O2S/c1-21-14(18-19-20-21)24-9-13(22)17-6-2-3-7-23-12-5-4-10(15)8-11(12)16/h4-5,8H,6-7,9H2,1H3,(H,17,22).
What are the key properties of N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 353.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)but-2-ynyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 90577590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).