[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C23H20ClN3O3S — CID 1200875

IUPAC[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc3ccccc3o2)o1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H20ClN3O3S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)22(28)21-10-9-16(29-21)15-31-23-25-18-6-2-4-8-20(18)30-23/h1-10H,11-15H2
InChIKeyJAWYZMQJLWCBNU-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.33
Rot. Bonds5

About [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 1200875) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID1200875
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC Name[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(CSc2nc3ccccc3o2)o1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H20ClN3O3S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)22(28)21-10-9-16(29-21)15-31-23-25-18-6-2-4-8-20(18)30-23/h1-10H,11-15H2
InChIKeyJAWYZMQJLWCBNU-UHFFFAOYSA-N
XLogP5.33
TPSA62.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5162479
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 5211155
(4-benzhydrylpiperazin-1-yl)-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200787
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 2530805
ethyl 1-[5-[(6-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 1200770
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790817
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1094264
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-morpholin-4-ylmethanone
CID 36708523
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[5-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]furan-2-yl]methanone
CID 1200810
[2-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 78774106

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 1200875) is [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(CSc2nc3ccccc3o2)o1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is JAWYZMQJLWCBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)22(28)21-10-9-16(29-21)15-31-23-25-18-6-2-4-8-20(18)30-23/h1-10H,11-15H2.
What are the key properties of [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 453.95 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1200875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).