2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C16H19N3O2S2 — CID 60519416

IUPAC2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3SCCCS3)cc2)n[nH]1
InChIInChI=1S/C16H19N3O2S2/c1-11-9-14(19-18-11)17-15(20)10-21-13-5-3-12(4-6-13)16-22-7-2-8-23-16/h3-6,9,16H,2,7-8,10H2,1H3,(H2,17,18,19,20)
InChIKeyKRCMQLMAXUBADU-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 60519416) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID60519416
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)COc2ccc(C3SCCCS3)cc2)n[nH]1
InChIInChI=1S/C16H19N3O2S2/c1-11-9-14(19-18-11)17-15(20)10-21-13-5-3-12(4-6-13)16-22-7-2-8-23-16/h3-6,9,16H,2,7-8,10H2,1H3,(H2,17,18,19,20)
InChIKeyKRCMQLMAXUBADU-UHFFFAOYSA-N
XLogP3.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55436153
N-(2-chloro-4-methylphenyl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7602844
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(3-fluoro-4-methylphenyl)acetamide
CID 60594803
2-(4-tert-butylphenoxy)-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 86992670
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55382007
methyl 3-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]-4-methylbenzoate
CID 26285619
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(2,3,4-trifluorophenyl)acetamide
CID 55382041
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
[2-(4-methylanilino)-2-oxoethyl] 2-[4-(1,3-dithian-2-yl)phenoxy]acetate
CID 55385627
(2R)-2-[[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]amino]propanoic acid
CID 75429449
N-[4-(difluoromethoxy)phenyl]-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 7603238

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 60519416) is 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(NC(=O)COc2ccc(C3SCCCS3)cc2)n[nH]1.
What is the InChIKey of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is KRCMQLMAXUBADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-11-9-14(19-18-11)17-15(20)10-21-13-5-3-12(4-6-13)16-22-7-2-8-23-16/h3-6,9,16H,2,7-8,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 349.48 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithian-2-yl)phenoxy]-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 60519416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).