[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone

C24H27ClN4O4S — CID 46344418

IUPAC[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2oc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1)N1CCCCC1
InChIInChI=1S/C24H27ClN4O4S/c25-19-5-7-20(8-6-19)34(31,32)29-14-12-27(13-15-29)17-23-26-21-16-18(4-9-22(21)33-23)24(30)28-10-2-1-3-11-28/h4-9,16H,1-3,10-15,17H2
InChIKeyDRIHYXRWEKVJPU-UHFFFAOYSA-N
MW503.02 g/mol
LogP3.61
Rot. Bonds5

About [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone

[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 46344418) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
PubChem CID46344418
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2oc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1)N1CCCCC1
InChIInChI=1S/C24H27ClN4O4S/c25-19-5-7-20(8-6-19)34(31,32)29-14-12-27(13-15-29)17-23-26-21-16-18(4-9-22(21)33-23)24(30)28-10-2-1-3-11-28/h4-9,16H,1-3,10-15,17H2
InChIKeyDRIHYXRWEKVJPU-UHFFFAOYSA-N
XLogP3.61
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone (CID 46344418) is [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone is O=C(c1ccc2oc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2c1)N1CCCCC1.
What is the InChIKey of [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is DRIHYXRWEKVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c25-19-5-7-20(8-6-19)34(31,32)29-14-12-27(13-15-29)17-23-26-21-16-18(4-9-22(21)33-23)24(30)28-10-2-1-3-11-28/h4-9,16H,1-3,10-15,17H2.
What are the key properties of [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone?
[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 503.02 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46344418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).