N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide

C25H33N5O5S3 — CID 139473244

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CCS(C)(C)C)S(=O)(=O)CCc1nc(C)cs1
InChIInChI=1S/C25H33N5O5S3/c1-18-17-36-22(26-18)12-15-38(31,32)29(13-16-37(4,5)6)25-28-27-24(21-11-8-14-35-21)30(25)23-19(33-2)9-7-10-20(23)34-3/h7-11,14,17H,12-13,15-16H2,1-6H3
InChIKeyPPNGWXVLCIYRFO-UHFFFAOYSA-N
MW579.77 g/mol
LogP4.38
Rot. Bonds12

About N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide (PubChem CID 139473244) has the molecular formula C25H33N5O5S3 and a molecular weight of 579.77 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
PubChem CID139473244
Molecular FormulaC25H33N5O5S3
Molecular Weight579.77 g/mol
Exact Mass579.16
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CCS(C)(C)C)S(=O)(=O)CCc1nc(C)cs1
InChIInChI=1S/C25H33N5O5S3/c1-18-17-36-22(26-18)12-15-38(31,32)29(13-16-37(4,5)6)25-28-27-24(21-11-8-14-35-21)30(25)23-19(33-2)9-7-10-20(23)34-3/h7-11,14,17H,12-13,15-16H2,1-6H3
InChIKeyPPNGWXVLCIYRFO-UHFFFAOYSA-N
XLogP4.38
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide with MolForge

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Related Compounds

4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 2995548
US10736883, Example 44.0
CID 134542440
US10736883, Example 42.0
CID 134543747
US10736883, Example 339.0
CID 134543952
US10736883, Example 305.0
CID 134553067
US10736883, Example 298.0
CID 139462972
US10736883, Example 281.0
CID 139463045
N-(benzenesulfonyl)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135340337
5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2H-tetrazole
CID 135340355
2-[[4-(2,6-Dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 135340371
[2-[[4-(2-Fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1200912
[2-[[4-(4-Fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4331161

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide (CID 139473244) is N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide is COc1cccc(OC)c1-n1c(-c2ccco2)nnc1N(CCS(C)(C)C)S(=O)(=O)CCc1nc(C)cs1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
The InChIKey is PPNGWXVLCIYRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S3/c1-18-17-36-22(26-18)12-15-38(31,32)29(13-16-37(4,5)6)25-28-27-24(21-11-8-14-35-21)30(25)23-19(33-2)9-7-10-20(23)34-3/h7-11,14,17H,12-13,15-16H2,1-6H3.
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide has a molecular weight of 579.77 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-N-[2-(trimethyl-λ4-sulfanyl)ethyl]ethanesulfonamide is sourced from PubChem (CID 139473244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).