3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

C21H23N5O3S — CID 55522395

IUPAC3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C21H23N5O3S/c22-18(27)10-11-26-20(17-9-4-12-29-17)24-25-21(26)30-13-19(28)23-16-8-3-6-14-5-1-2-7-15(14)16/h1-2,4-5,7,9,12,16H,3,6,8,10-11,13H2,(H2,22,27)(H,23,28)
InChIKeyGZCJZPFJVSPSIH-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.70
Rot. Bonds8

About 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide

3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 55522395) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
PubChem CID55522395
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C21H23N5O3S/c22-18(27)10-11-26-20(17-9-4-12-29-17)24-25-21(26)30-13-19(28)23-16-8-3-6-14-5-1-2-7-15(14)16/h1-2,4-5,7,9,12,16H,3,6,8,10-11,13H2,(H2,22,27)(H,23,28)
InChIKeyGZCJZPFJVSPSIH-UHFFFAOYSA-N
XLogP2.70
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2402039
2-[[5-(3-methylfuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4020929
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2602641
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4818031
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2636283
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244816
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9244827
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 41093288
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 17420056
2-[3-(furan-2-yl)-5-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
CID 31026566
3-[3-(furan-2-yl)-5-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 42939141

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide (CID 55522395) is 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCC(=O)NC2CCCc3ccccc32)nnc1-c1ccco1.
What is the InChIKey of 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is GZCJZPFJVSPSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-18(27)10-11-26-20(17-9-4-12-29-17)24-25-21(26)30-13-19(28)23-16-8-3-6-14-5-1-2-7-15(14)16/h1-2,4-5,7,9,12,16H,3,6,8,10-11,13H2,(H2,22,27)(H,23,28).
What are the key properties of 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide?
3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 425.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-yl)-5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55522395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).