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

C24H29N5O3S — CID 55517265

IUPAC3-[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
SMILESCC(NC(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H29N5O3S/c1-16(18-9-8-17-5-2-3-6-19(17)13-18)26-23(31)15-33-24-28-27-22(11-10-21(25)30)29(24)14-20-7-4-12-32-20/h4,7-9,12-13,16H,2-3,5-6,10-11,14-15H2,1H3,(H2,25,30)(H,26,31)
InChIKeyYJDOMNIUEHJQNL-UHFFFAOYSA-N
MW467.60 g/mol
LogP3.19
Rot. Bonds10

About 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

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 (PubChem CID 55517265) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID55517265
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name3-[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
SMILESCC(NC(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H29N5O3S/c1-16(18-9-8-17-5-2-3-6-19(17)13-18)26-23(31)15-33-24-28-27-22(11-10-21(25)30)29(24)14-20-7-4-12-32-20/h4,7-9,12-13,16H,2-3,5-6,10-11,14-15H2,1H3,(H2,25,30)(H,26,31)
InChIKeyYJDOMNIUEHJQNL-UHFFFAOYSA-N
XLogP3.19
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 8951616
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N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(NC(=O)CSc1nnc(CCC(N)=O)n1Cc1ccco1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 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?
The InChIKey is YJDOMNIUEHJQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-16(18-9-8-17-5-2-3-6-19(17)13-18)26-23(31)15-33-24-28-27-22(11-10-21(25)30)29(24)14-20-7-4-12-32-20/h4,7-9,12-13,16H,2-3,5-6,10-11,14-15H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 467.60 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55517265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).