[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C24H24N4O3S — CID 1200747

IUPAC[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2coc(CSc3nc4c(C)cccc4o3)n2)CC1
InChIInChI=1S/C24H24N4O3S/c1-16-6-3-4-8-19(16)27-10-12-28(13-11-27)23(29)18-14-30-21(25-18)15-32-24-26-22-17(2)7-5-9-20(22)31-24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyYXWOOGRSBDVWLD-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.69
Rot. Bonds5

About [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 1200747) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID1200747
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2coc(CSc3nc4c(C)cccc4o3)n2)CC1
InChIInChI=1S/C24H24N4O3S/c1-16-6-3-4-8-19(16)27-10-12-28(13-11-27)23(29)18-14-30-21(25-18)15-32-24-26-22-17(2)7-5-9-20(22)31-24/h3-9,14H,10-13,15H2,1-2H3
InChIKeyYXWOOGRSBDVWLD-UHFFFAOYSA-N
XLogP4.69
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1200723
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200749
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 811223
[4-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3694638
(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1200755
[4-(2-fluorophenyl)piperazin-1-yl]-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199176
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199147
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 4041630
[4-(2-methoxyphenyl)piperazin-1-yl]-[2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]methanone
CID 1199105

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 1200747) is [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2coc(CSc3nc4c(C)cccc4o3)n2)CC1.
What is the InChIKey of [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is YXWOOGRSBDVWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-16-6-3-4-8-19(16)27-10-12-28(13-11-27)23(29)18-14-30-21(25-18)15-32-24-26-22-17(2)7-5-9-20(22)31-24/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1200747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).