2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide

C21H31N5O2S — CID 29338300

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1N
InChIInChI=1S/C21H31N5O2S/c1-15-18(12-13-28-15)20-23-24-21(26(20)22)29-14-19(27)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h12-13,16-17H,2-11,14,22H2,1H3
InChIKeyMXIKAHMULZTEEU-UHFFFAOYSA-N
MW417.58 g/mol
LogP4.15
Rot. Bonds6

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide (PubChem CID 29338300) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide
PubChem CID29338300
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide
SMILESCc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1N
InChIInChI=1S/C21H31N5O2S/c1-15-18(12-13-28-15)20-23-24-21(26(20)22)29-14-19(27)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h12-13,16-17H,2-11,14,22H2,1H3
InChIKeyMXIKAHMULZTEEU-UHFFFAOYSA-N
XLogP4.15
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide with MolForge

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Related Compounds

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoyl]acetamide
CID 51672917
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 37324425
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N,N-dicyclohexylacetamide
CID 859358
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentylacetamide
CID 27965834
N-cyclohexyl-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3651153
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 2566822
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 30475761
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648255
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 78812625
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 24596593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide (CID 29338300) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide is Cc1occc1-c1nnc(SCC(=O)N(C2CCCCC2)C2CCCCC2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide?
The InChIKey is MXIKAHMULZTEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-15-18(12-13-28-15)20-23-24-21(26(20)22)29-14-19(27)25(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h12-13,16-17H,2-11,14,22H2,1H3.
What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide?
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide has a molecular weight of 417.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dicyclohexylacetamide is sourced from PubChem (CID 29338300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).