tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

C23H27N3O5S — CID 2010180

IUPACtert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C23H27N3O5S/c1-16-9-8-12-18(13-16)15-32(28,29)22-26-25-20(30-22)19(14-17-10-6-5-7-11-17)24-21(27)31-23(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyPLKLULXRWFMWEX-IBGZPJMESA-N
MW457.55 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate

tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (PubChem CID 2010180) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
PubChem CID2010180
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Nametert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
SMILESCc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
InChIInChI=1S/C23H27N3O5S/c1-16-9-8-12-18(13-16)15-32(28,29)22-26-25-20(30-22)19(14-17-10-6-5-7-11-17)24-21(27)31-23(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyPLKLULXRWFMWEX-IBGZPJMESA-N
XLogP4.16
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate (CID 2010180) is tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
The InChIKey is PLKLULXRWFMWEX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-16-9-8-12-18(13-16)15-32(28,29)22-26-25-20(30-22)19(14-17-10-6-5-7-11-17)24-21(27)31-23(2,3)4/h5-13,19H,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate has a molecular weight of 457.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 2010180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).