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

C19H27N5O2S2 — CID 2959860

IUPACN-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H27N5O2S2/c1-2-24-16(10-11-20-18(26)15-9-6-12-27-15)22-23-19(24)28-13-17(25)21-14-7-4-3-5-8-14/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H,20,26)(H,21,25)
InChIKeyLHYLFVHUVUOSNR-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.87
Rot. Bonds9

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

N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2959860) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2959860
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC NameN-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESCCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1
InChIInChI=1S/C19H27N5O2S2/c1-2-24-16(10-11-20-18(26)15-9-6-12-27-15)22-23-19(24)28-13-17(25)21-14-7-4-3-5-8-14/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H,20,26)(H,21,25)
InChIKeyLHYLFVHUVUOSNR-UHFFFAOYSA-N
XLogP2.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide with MolForge

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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,N-dicyclohexyl-2-{[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1313460
ethyl 2-((4-phenethyl-5-((thiophene-2-carboxamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 2159394
N-{2-[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2231671
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401842
2-[[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2555135
2-[[4-Cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4815174
N-[[5-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophen-2-yl]methyl]-2,2-dimethylpropanamide
CID 9029034
2-[[4-cyclopropyl-5-(2-thenyl)-1,2,4-triazol-3-yl]thio]-N-(1,1-diketothiolan-3-yl)propionamide
CID 16326780
N-Cyclopentyl-2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1155238
N-tert-butyl-2-[[4-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2411396
N-cyclopropyl-2-[4-ethyl-5-(2-thienylmethyl)(1,2,4-triazol-3-ylthio)]acetamide
CID 6466043

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2959860) is N-[2-[5-[2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)NC1CCCCC1.
What is the InChIKey of N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is LHYLFVHUVUOSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-2-24-16(10-11-20-18(26)15-9-6-12-27-15)22-23-19(24)28-13-17(25)21-14-7-4-3-5-8-14/h6,9,12,14H,2-5,7-8,10-11,13H2,1H3,(H,20,26)(H,21,25).
What are the key properties of N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[2-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 421.59 g/mol, XLogP of 2.87, 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-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2959860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).