[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

C28H25FN6O3S2 — CID 1200912

IUPAC[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
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3F)n2)CC1
InChIInChI=1S/C28H25FN6O3S2/c1-37-23-10-5-4-9-22(23)33-12-14-34(15-13-33)27(36)20-17-39-25(30-20)18-40-28-32-31-26(24-11-6-16-38-24)35(28)21-8-3-2-7-19(21)29/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGSMRTTFSCPHISQ-UHFFFAOYSA-N
MW576.68 g/mol
LogP5.39
Rot. Bonds8

About [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

[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 (PubChem CID 1200912) has the molecular formula C28H25FN6O3S2 and a molecular weight of 576.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID1200912
Molecular FormulaC28H25FN6O3S2
Molecular Weight576.68 g/mol
Exact Mass576.14
IUPAC Name[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
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3F)n2)CC1
InChIInChI=1S/C28H25FN6O3S2/c1-37-23-10-5-4-9-22(23)33-12-14-34(15-13-33)27(36)20-17-39-25(30-20)18-40-28-32-31-26(24-11-6-16-38-24)35(28)21-8-3-2-7-19(21)29/h2-11,16-17H,12-15,18H2,1H3
InChIKeyGSMRTTFSCPHISQ-UHFFFAOYSA-N
XLogP5.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

10-(((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl)thio)acetyl)-10H-phenothiazine
CID 1319471
2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxyphenyl)acetamide
CID 662658
N-(2-ethoxyphenyl)-2-{[4-(furan-2-ylmethyl)-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 662804
N-(2-ethoxyphenyl)-2-{[5-(furan-2-yl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 663339
4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1071837
10-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-10H-phenothiazine
CID 1072554
2-{4-(2-Ethoxy-phenyl)-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 1154975
2-[[5-(Furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 1165906
1-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-phenylpiperazine
CID 1295789
N-(furan-2-ylmethyl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 4879065
2-{5-[2-(4-Ethoxy-phenylamino)-thiazol-4-ylmethyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-furan-2-ylmethyl-acetamide
CID 651610
4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-1,3-thiazol-2-amine
CID 2995548

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(-c4ccco4)n3-c3ccccc3F)n2)CC1.
What is the InChIKey of [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?
The InChIKey is GSMRTTFSCPHISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3S2/c1-37-23-10-5-4-9-22(23)33-12-14-34(15-13-33)27(36)20-17-39-25(30-20)18-40-28-32-31-26(24-11-6-16-38-24)35(28)21-8-3-2-7-19(21)29/h2-11,16-17H,12-15,18H2,1H3.
What are the key properties of [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?
[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 has a molecular weight of 576.68 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 1200912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).