[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C24H23N3O2S2 — CID 37330856

IUPAC[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C24H23N3O2S2/c28-23(27-12-10-26(11-13-27)15-18-9-14-30-16-18)20-6-2-1-5-19(20)17-31-24-25-21-7-3-4-8-22(21)29-24/h1-9,14,16H,10-13,15,17H2
InChIKeyKCULMQKMPRJXCE-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.14
Rot. Bonds6

About [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 37330856) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID37330856
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C24H23N3O2S2/c28-23(27-12-10-26(11-13-27)15-18-9-14-30-16-18)20-6-2-1-5-19(20)17-31-24-25-21-7-3-4-8-22(21)29-24/h1-9,14,16H,10-13,15,17H2
InChIKeyKCULMQKMPRJXCE-UHFFFAOYSA-N
XLogP5.14
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769633
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methanone
CID 55330223
methyl 1-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]piperidine-4-carboxylate
CID 47004986
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112804604
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 75981530
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 71782896
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 134711962
4-[2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzoyl]-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]piperazin-2-one
CID 166347183

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 37330856) is [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccccc1CSc1nc2ccccc2o1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is KCULMQKMPRJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c28-23(27-12-10-26(11-13-27)15-18-9-14-30-16-18)20-6-2-1-5-19(20)17-31-24-25-21-7-3-4-8-22(21)29-24/h1-9,14,16H,10-13,15,17H2.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 449.60 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 37330856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).