3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

C20H20N6O2S2 — CID 55540737

IUPAC3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1Cc1ccco1
InChIInChI=1S/C20H20N6O2S2/c21-17(27)8-9-18-24-25-20(26(18)11-16-7-4-10-28-16)30-13-15-12-29-19(23-15)22-14-5-2-1-3-6-14/h1-7,10,12H,8-9,11,13H2,(H2,21,27)(H,22,23)
InChIKeyMLPLXHWDGZVZEE-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.83
Rot. Bonds10

About 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 55540737) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID55540737
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
SMILESNC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1Cc1ccco1
InChIInChI=1S/C20H20N6O2S2/c21-17(27)8-9-18-24-25-20(26(18)11-16-7-4-10-28-16)30-13-15-12-29-19(23-15)22-14-5-2-1-3-6-14/h1-7,10,12H,8-9,11,13H2,(H2,21,27)(H,22,23)
InChIKeyMLPLXHWDGZVZEE-UHFFFAOYSA-N
XLogP3.83
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 38462153
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CID 46510785
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067
3-[4-(furan-2-ylmethyl)-5-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 30284166
3-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43056622
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 46562378
3-[5-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046111
N-[4-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 37082213
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
3-[5-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 31045290

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide (CID 55540737) is 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is NC(=O)CCc1nnc(SCc2csc(Nc3ccccc3)n2)n1Cc1ccco1.
What is the InChIKey of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is MLPLXHWDGZVZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c21-17(27)8-9-18-24-25-20(26(18)11-16-7-4-10-28-16)30-13-15-12-29-19(23-15)22-14-5-2-1-3-6-14/h1-7,10,12H,8-9,11,13H2,(H2,21,27)(H,22,23).
What are the key properties of 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-anilino-1,3-thiazol-4-yl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 55540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).