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

C20H27N5O2S2 — CID 2958182

IUPACN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1
InChIInChI=1S/C20H27N5O2S2/c1-3-11-25-18(14(2)21-19(27)16-10-7-12-28-16)23-24-20(25)29-13-17(26)22-15-8-5-4-6-9-15/h3,7,10,12,14-15H,1,4-6,8-9,11,13H2,2H3,(H,21,27)(H,22,26)
InChIKeyKCHKSPCIEZMGAZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.56
Rot. Bonds9

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

N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (PubChem CID 2958182) has the molecular formula C20H27N5O2S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
PubChem CID2958182
Molecular FormulaC20H27N5O2S2
Molecular Weight433.60 g/mol
Exact Mass433.16
IUPAC NameN-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
SMILESC=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1
InChIInChI=1S/C20H27N5O2S2/c1-3-11-25-18(14(2)21-19(27)16-10-7-12-28-16)23-24-20(25)29-13-17(26)22-15-8-5-4-6-9-15/h3,7,10,12,14-15H,1,4-6,8-9,11,13H2,2H3,(H,21,27)(H,22,26)
InChIKeyKCHKSPCIEZMGAZ-UHFFFAOYSA-N
XLogP3.56
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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,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
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
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
N-Cyclopentyl-2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1155238
N-cyclopropyl-2-[4-ethyl-5-(2-thienylmethyl)(1,2,4-triazol-3-ylthio)]acetamide
CID 6466043
N-cyclopropyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6468272
N-cyclopropyl-2-{[4-propyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6470186

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide (CID 2958182) is N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is C=CCn1c(SCC(=O)NC2CCCCC2)nnc1C(C)NC(=O)c1cccs1.
What is the InChIKey of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is KCHKSPCIEZMGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S2/c1-3-11-25-18(14(2)21-19(27)16-10-7-12-28-16)23-24-20(25)29-13-17(26)22-15-8-5-4-6-9-15/h3,7,10,12,14-15H,1,4-6,8-9,11,13H2,2H3,(H,21,27)(H,22,26).
What are the key properties of N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide?
N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).