[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C31H30N6O2S2 — CID 5012834

IUPAC[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)CC1
InChIInChI=1S/C31H30N6O2S2/c1-39-27-15-9-8-14-26(27)35-16-18-36(19-17-35)30(38)25-21-40-29(32-25)22-41-31-34-33-28(20-23-10-4-2-5-11-23)37(31)24-12-6-3-7-13-24/h2-15,21H,16-20,22H2,1H3
InChIKeyNNRMWKKMJVSADL-UHFFFAOYSA-N
MW582.76 g/mol
LogP5.58
Rot. Bonds9

About [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5012834) has the molecular formula C31H30N6O2S2 and a molecular weight of 582.76 g/mol. Its IUPAC name is [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5012834
Molecular FormulaC31H30N6O2S2
Molecular Weight582.76 g/mol
Exact Mass582.19
IUPAC Name[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)CC1
InChIInChI=1S/C31H30N6O2S2/c1-39-27-15-9-8-14-26(27)35-16-18-36(19-17-35)30(38)25-21-40-29(32-25)22-41-31-34-33-28(20-23-10-4-2-5-11-23)37(31)24-12-6-3-7-13-24/h2-15,21H,16-20,22H2,1H3
InChIKeyNNRMWKKMJVSADL-UHFFFAOYSA-N
XLogP5.58
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.76
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-[(5-benzyl-4-phenyl-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

1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3898038
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3573885
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 42411867
[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-[[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-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3977623
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3625683
[2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3611680
[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 4001690
2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-butyl-1,3-thiazole-4-carboxamide
CID 3528890
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

Frequently Asked Questions

What is the IUPAC name of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 5012834) is [2-[(5-benzyl-4-phenyl-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-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(5-benzyl-4-phenyl-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(Cc4ccccc4)n3-c3ccccc3)n2)CC1.
What is the InChIKey of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is NNRMWKKMJVSADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2S2/c1-39-27-15-9-8-14-26(27)35-16-18-36(19-17-35)30(38)25-21-40-29(32-25)22-41-31-34-33-28(20-23-10-4-2-5-11-23)37(31)24-12-6-3-7-13-24/h2-15,21H,16-20,22H2,1H3.
What are the key properties of [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 582.76 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5012834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).