benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate

C29H25N3O5S — CID 68863556

IUPACbenzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc3cc(S(=O)(=O)c4cccc5ccccc45)ccc3o2)CC1
InChIInChI=1S/C29H25N3O5S/c33-29(36-20-21-7-2-1-3-8-21)32-17-15-31(16-18-32)28-30-25-19-23(13-14-26(25)37-28)38(34,35)27-12-6-10-22-9-4-5-11-24(22)27/h1-14,19H,15-18,20H2
InChIKeyCXCROKZUJSSAGG-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.27
Rot. Bonds5

About benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate

benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate (PubChem CID 68863556) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate
PubChem CID68863556
Molecular FormulaC29H25N3O5S
Molecular Weight527.60 g/mol
Exact Mass527.15
IUPAC Namebenzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2nc3cc(S(=O)(=O)c4cccc5ccccc45)ccc3o2)CC1
InChIInChI=1S/C29H25N3O5S/c33-29(36-20-21-7-2-1-3-8-21)32-17-15-31(16-18-32)28-30-25-19-23(13-14-26(25)37-28)38(34,35)27-12-6-10-22-9-4-5-11-24(22)27/h1-14,19H,15-18,20H2
InChIKeyCXCROKZUJSSAGG-UHFFFAOYSA-N
XLogP5.27
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 4-(4-nitroso-1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 89200760
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
CID 11992420
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(5-phenyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxylate
CID 110642275
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-amino-1-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119879906
benzyl 4-isoquinolin-5-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 66554217
benzyl piperidine-1-carboxylate
CID 158057698
2-(4-ethylpiperazin-1-yl)-7-naphthalen-1-ylsulfonyl-1,3-benzoxazole
CID 24783813
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate (CID 68863556) is benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2nc3cc(S(=O)(=O)c4cccc5ccccc45)ccc3o2)CC1.
What is the InChIKey of benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The InChIKey is CXCROKZUJSSAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O5S/c33-29(36-20-21-7-2-1-3-8-21)32-17-15-31(16-18-32)28-30-25-19-23(13-14-26(25)37-28)38(34,35)27-12-6-10-22-9-4-5-11-24(22)27/h1-14,19H,15-18,20H2.
What are the key properties of benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-naphthalen-1-ylsulfonyl-1,3-benzoxazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 68863556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).