2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

C19H17ClN4O3S2 — CID 3168023

IUPAC2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)o2)ccc1Cl
InChIInChI=1S/C19H17ClN4O3S2/c1-10-6-13(4-5-15(10)20)26-8-17-23-24-19(27-17)28-9-16(25)22-18-14(7-21)11(2)12(3)29-18/h4-6H,8-9H2,1-3H3,(H,22,25)
InChIKeyKPKPOFGPDZUGOZ-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.89
Rot. Bonds7

About 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (PubChem CID 3168023) has the molecular formula C19H17ClN4O3S2 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
PubChem CID3168023
Molecular FormulaC19H17ClN4O3S2
Molecular Weight448.96 g/mol
Exact Mass448.04
IUPAC Name2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
SMILESCc1cc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)o2)ccc1Cl
InChIInChI=1S/C19H17ClN4O3S2/c1-10-6-13(4-5-15(10)20)26-8-17-23-24-19(27-17)28-9-16(25)22-18-14(7-21)11(2)12(3)29-18/h4-6H,8-9H2,1-3H3,(H,22,25)
InChIKeyKPKPOFGPDZUGOZ-UHFFFAOYSA-N
XLogP4.89
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide with MolForge

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Related Compounds

N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644692
ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3168019
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 99944204
N-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4661129
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3281599
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 1155287
2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 99944191
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3167659
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 646088
N-(3-chloro-2-methylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612533
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetamide
CID 2493469
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 30136040

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide (CID 3168023) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is Cc1cc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)o2)ccc1Cl.
What is the InChIKey of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
The InChIKey is KPKPOFGPDZUGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S2/c1-10-6-13(4-5-15(10)20)26-8-17-23-24-19(27-17)28-9-16(25)22-18-14(7-21)11(2)12(3)29-18/h4-6H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide?
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide has a molecular weight of 448.96 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide is sourced from PubChem (CID 3168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).