N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H23N5O2S2 — CID 650375

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C
InChIInChI=1S/C17H23N5O2S2/c1-10(2)15-20-21-17(22(15)6-7-24-5)25-9-14(23)19-16-13(8-18)11(3)12(4)26-16/h10H,6-7,9H2,1-5H3,(H,19,23)
InChIKeyOSQOZSCCROVIBB-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.33
Rot. Bonds8

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 650375) has the molecular formula C17H23N5O2S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID650375
Molecular FormulaC17H23N5O2S2
Molecular Weight393.54 g/mol
Exact Mass393.13
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C
InChIInChI=1S/C17H23N5O2S2/c1-10(2)15-20-21-17(22(15)6-7-24-5)25-9-14(23)19-16-13(8-18)11(3)12(4)26-16/h10H,6-7,9H2,1-5H3,(H,19,23)
InChIKeyOSQOZSCCROVIBB-UHFFFAOYSA-N
XLogP3.33
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649137
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1457194
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2468397
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 855191
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 2530261
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(5-cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1457519
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2511321
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2511324
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4033453
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4669343
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8305747
2-((5-Benzyl-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 1129208

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 650375) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1C(C)C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OSQOZSCCROVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S2/c1-10(2)15-20-21-17(22(15)6-7-24-5)25-9-14(23)19-16-13(8-18)11(3)12(4)26-16/h10H,6-7,9H2,1-5H3,(H,19,23).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 393.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 650375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).