3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

C23H28N6O3S — CID 38462394

IUPAC3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C23H28N6O3S/c24-20(30)10-11-21-26-27-23(29(21)15-19-5-4-14-32-19)33-16-22(31)25-17-6-8-18(9-7-17)28-12-2-1-3-13-28/h4-9,14H,1-3,10-13,15-16H2,(H2,24,30)(H,25,31)
InChIKeyUDMNLBBUAGQKGQ-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.06
Rot. Bonds10

About 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide

3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (PubChem CID 38462394) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
PubChem CID38462394
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C23H28N6O3S/c24-20(30)10-11-21-26-27-23(29(21)15-19-5-4-14-32-19)33-16-22(31)25-17-6-8-18(9-7-17)28-12-2-1-3-13-28/h4-9,14H,1-3,10-13,15-16H2,(H2,24,30)(H,25,31)
InChIKeyUDMNLBBUAGQKGQ-UHFFFAOYSA-N
XLogP3.06
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[5-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 55516677
3-[5-[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 30284259
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 55517265
N-(3,4-diethoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586882
3-[5-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046113
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 17421899
3-[5-[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046110
2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 16586706
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide (CID 38462394) is 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1Cc1ccco1.
What is the InChIKey of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
The InChIKey is UDMNLBBUAGQKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c24-20(30)10-11-21-26-27-23(29(21)15-19-5-4-14-32-19)33-16-22(31)25-17-6-8-18(9-7-17)28-12-2-1-3-13-28/h4-9,14H,1-3,10-13,15-16H2,(H2,24,30)(H,25,31).
What are the key properties of 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide?
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide has a molecular weight of 468.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 38462394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).