ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate

C26H27N5O5S2 — CID 3357517

IUPACethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3OC)n2)CC1
InChIInChI=1S/C26H27N5O5S2/c1-3-35-25(33)17-10-12-30(13-11-17)24(32)18-15-37-22(27-18)16-38-26-29-28-23(21-9-6-14-36-21)31(26)19-7-4-5-8-20(19)34-2/h4-9,14-15,17H,3,10-13,16H2,1-2H3
InChIKeyHSWUXLSNUVXIBI-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.70
Rot. Bonds9

About ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 3357517) has the molecular formula C26H27N5O5S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID3357517
Molecular FormulaC26H27N5O5S2
Molecular Weight553.67 g/mol
Exact Mass553.15
IUPAC Nameethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3OC)n2)CC1
InChIInChI=1S/C26H27N5O5S2/c1-3-35-25(33)17-10-12-30(13-11-17)24(32)18-15-37-22(27-18)16-38-26-29-28-23(21-9-6-14-36-21)31(26)19-7-4-5-8-20(19)34-2/h4-9,14-15,17H,3,10-13,16H2,1-2H3
InChIKeyHSWUXLSNUVXIBI-UHFFFAOYSA-N
XLogP4.70
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 1199878
[2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3883628
1-[4-[2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3573886
ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3447658
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 3978495
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1199894
[4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3418496
N-ethoxy-2-[[4-(2-fluorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3420422
1-[4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3985341
[2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5033121
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 3999614
ethyl 1-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3930817

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate (CID 3357517) is ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3OC)n2)CC1.
What is the InChIKey of ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is HSWUXLSNUVXIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5S2/c1-3-35-25(33)17-10-12-30(13-11-17)24(32)18-15-37-22(27-18)16-38-26-29-28-23(21-9-6-14-36-21)31(26)19-7-4-5-8-20(19)34-2/h4-9,14-15,17H,3,10-13,16H2,1-2H3.
What are the key properties of ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3357517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).