benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate

C22H26N2O3S — CID 24789474

IUPACbenzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate
SMILESO=C(NC1CCC(=O)N(CCSc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-21-12-11-19(23-22(26)27-17-18-7-3-1-4-8-18)13-14-24(21)15-16-28-20-9-5-2-6-10-20/h1-10,19H,11-17H2,(H,23,26)
InChIKeyNDQHSAUCXUJOLN-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.09
Rot. Bonds7

About benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate

benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate (PubChem CID 24789474) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate
PubChem CID24789474
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namebenzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate
SMILESO=C(NC1CCC(=O)N(CCSc2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C22H26N2O3S/c25-21-12-11-19(23-22(26)27-17-18-7-3-1-4-8-18)13-14-24(21)15-16-28-20-9-5-2-6-10-20/h1-10,19H,11-17H2,(H,23,26)
InChIKeyNDQHSAUCXUJOLN-UHFFFAOYSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate?
The IUPAC name of benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate (CID 24789474) is benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate?
The canonical SMILES for benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate is O=C(NC1CCC(=O)N(CCSc2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate?
The InChIKey is NDQHSAUCXUJOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21-12-11-19(23-22(26)27-17-18-7-3-1-4-8-18)13-14-24(21)15-16-28-20-9-5-2-6-10-20/h1-10,19H,11-17H2,(H,23,26).
What are the key properties of benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate?
benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate has a molecular weight of 398.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-oxo-1-(2-phenylsulfanylethyl)azepan-4-yl]carbamate is sourced from PubChem (CID 24789474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).