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

C15H19N5OS2 — CID 855191

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C
InChIInChI=1S/C15H19N5OS2/c1-8(2)13-18-19-15(20(13)5)22-7-12(21)17-14-11(6-16)9(3)10(4)23-14/h8H,7H2,1-5H3,(H,17,21)
InChIKeyIKWKFZMCHJLITB-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.22
Rot. Bonds5

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

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 855191) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-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-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID855191
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C
InChIInChI=1S/C15H19N5OS2/c1-8(2)13-18-19-15(20(13)5)22-7-12(21)17-14-11(6-16)9(3)10(4)23-14/h8H,7H2,1-5H3,(H,17,21)
InChIKeyIKWKFZMCHJLITB-UHFFFAOYSA-N
XLogP3.22
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644712
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-cyanothiophen-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2087492
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212922
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212935
N-[3-[[4-acetamido-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 53305717
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650375
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1151027
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 2530261
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 8852475
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3212918

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-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-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 855191) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-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-methyl-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-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1sc(NC(=O)CSc2nnc(C(C)C)n2C)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IKWKFZMCHJLITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-8(2)13-18-19-15(20(13)5)22-7-12(21)17-14-11(6-16)9(3)10(4)23-14/h8H,7H2,1-5H3,(H,17,21).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 349.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 855191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).