N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

C19H20ClN5O2S2 — CID 986436

IUPACN-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-2-25-16(9-10-21-18(27)15-4-3-11-28-15)23-24-19(25)29-12-17(26)22-14-7-5-13(20)6-8-14/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,26)
InChIKeyKJZMVOKKXRASJJ-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.72
Rot. Bonds9

About N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide

N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 986436) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID986436
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC NameN-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-2-25-16(9-10-21-18(27)15-4-3-11-28-15)23-24-19(25)29-12-17(26)22-14-7-5-13(20)6-8-14/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,26)
InChIKeyKJZMVOKKXRASJJ-UHFFFAOYSA-N
XLogP3.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide 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-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986504
N-{[5-({2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2214229
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(3-CL-4-F-PH)acetamide
CID 1045792
2-((4-Allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-CL-PH)acetamide
CID 1339987
2-[(5-methyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-thienylmethyl)acetamide
CID 832346
ethyl 2-((4-phenyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159395
N-{2-[4-allyl-5-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2212582
N-{2-[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2231671
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986500
N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2744113
N-(3,5-Dichlorophenyl)-2-{[4-ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 2060228

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 986436) is N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is KJZMVOKKXRASJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-2-25-16(9-10-21-18(27)15-4-3-11-28-15)23-24-19(25)29-12-17(26)22-14-7-5-13(20)6-8-14/h3-8,11H,2,9-10,12H2,1H3,(H,21,27)(H,22,26).
What are the key properties of N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).