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

C20H21N5O2S2 — CID 646088

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChIKeyUBXRMSPKXQGDCZ-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.98
Rot. Bonds7

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

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 646088) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID646088
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1
InChIInChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26)
InChIKeyUBXRMSPKXQGDCZ-UHFFFAOYSA-N
XLogP3.98
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 649323
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151027
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407181
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17304517
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802801
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165548
dimethyl 5-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 17265243
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17304578
methyl 5-carbamoyl-2-[[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17305297
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165474
N-(4-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3386411
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4714135

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-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-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UBXRMSPKXQGDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 427.56 g/mol, XLogP of 3.98, 7 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-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 646088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).