[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C24H24N4O3S2 — CID 3540578

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nc4cc(C)ccc4o3)n2)CC1
InChIInChI=1S/C24H24N4O3S2/c1-16-7-8-20-17(13-16)26-24(31-20)33-15-22-25-18(14-32-22)23(29)28-11-9-27(10-12-28)19-5-3-4-6-21(19)30-2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyCLCJGNZSRGAGAL-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.86
Rot. Bonds6

About [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 3540578) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
PubChem CID3540578
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2csc(CSc3nc4cc(C)ccc4o3)n2)CC1
InChIInChI=1S/C24H24N4O3S2/c1-16-7-8-20-17(13-16)26-24(31-20)33-15-22-25-18(14-32-22)23(29)28-11-9-27(10-12-28)19-5-3-4-6-21(19)30-2/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyCLCJGNZSRGAGAL-UHFFFAOYSA-N
XLogP4.86
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5162479
[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
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119879941
[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
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
N-[(4-fluorophenyl)methyl]-2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5176726
[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
[4-(2-methoxyphenyl)piperazin-1-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 30402904
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4316857
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 25355761
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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 3540578) is [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone is COc1ccccc1N1CCN(C(=O)c2csc(CSc3nc4cc(C)ccc4o3)n2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is CLCJGNZSRGAGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-16-7-8-20-17(13-16)26-24(31-20)33-15-22-25-18(14-32-22)23(29)28-11-9-27(10-12-28)19-5-3-4-6-21(19)30-2/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 480.62 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 3540578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).