[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

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

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Related Compounds

N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26173836
N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 20955791
[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 110658400
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 34182939
3H-benzimidazol-5-yl-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26866142
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazole
CID 53078410
(2-methyl-1,3-benzoxazol-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809951
4-[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26668230

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).