1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

C23H28N6O3S — CID 55858387

IUPAC1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1ccco1
InChIInChI=1S/C23H28N6O3S/c1-2-29-22(19-7-4-12-32-19)26-27-23(29)33-15-20(30)25-18-6-3-5-16(13-18)14-28-10-8-17(9-11-28)21(24)31/h3-7,12-13,17H,2,8-11,14-15H2,1H3,(H2,24,31)(H,25,30)
InChIKeyNOOYEDBLMKUDLC-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.99
Rot. Bonds9

About 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55858387) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55858387
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1ccco1
InChIInChI=1S/C23H28N6O3S/c1-2-29-22(19-7-4-12-32-19)26-27-23(29)33-15-20(30)25-18-6-3-5-16(13-18)14-28-10-8-17(9-11-28)21(24)31/h3-7,12-13,17H,2,8-11,14-15H2,1H3,(H2,24,31)(H,25,30)
InChIKeyNOOYEDBLMKUDLC-UHFFFAOYSA-N
XLogP2.99
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55859803
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46525734
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685115
N-[4-(azepane-1-carbonyl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55886590
N-(4-acetylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1155205
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424886
N-[4-(dimethylamino)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081731
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3902311
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 55858387) is 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is CCn1c(SCC(=O)Nc2cccc(CN3CCC(C(N)=O)CC3)c2)nnc1-c1ccco1.
What is the InChIKey of 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is NOOYEDBLMKUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-2-29-22(19-7-4-12-32-19)26-27-23(29)33-15-20(30)25-18-6-3-5-16(13-18)14-28-10-8-17(9-11-28)21(24)31/h3-7,12-13,17H,2,8-11,14-15H2,1H3,(H2,24,31)(H,25,30).
What are the key properties of 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55858387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).