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

C19H20ClN5O2S2 — CID 2214229

IUPACN-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C19H20ClN5O2S2/c1-3-25-16(10-21-18(27)15-5-4-8-28-15)23-24-19(25)29-11-17(26)22-14-9-13(20)7-6-12(14)2/h4-9H,3,10-11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyXBEMLJPKVTUDRT-UHFFFAOYSA-N
MW449.99 g/mol
LogP3.98
Rot. Bonds8

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

N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 2214229) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID2214229
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC NameN-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C19H20ClN5O2S2/c1-3-25-16(10-21-18(27)15-5-4-8-28-15)23-24-19(25)29-11-17(26)22-14-9-13(20)7-6-12(14)2/h4-9H,3,10-11H2,1-2H3,(H,21,27)(H,22,26)
InChIKeyXBEMLJPKVTUDRT-UHFFFAOYSA-N
XLogP3.98
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 986436
N-[(5-{[2-(4-chloroanilino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 986504
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-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-(1-{5-[(3,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}-3-methylbutyl)-2-thiophenecarboxamide
CID 2958279
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
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-({5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 986499
4-chloro-N-[[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197696
N-(1-{5-[(2,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-thiophenecarboxamide
CID 2958281

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 2214229) is N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XBEMLJPKVTUDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-3-25-16(10-21-18(27)15-5-4-8-28-15)23-24-19(25)29-11-17(26)22-14-9-13(20)7-6-12(14)2/h4-9H,3,10-11H2,1-2H3,(H,21,27)(H,22,26).
What are the key properties of N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 449.99 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 2214229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).