benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

C27H37N5O5S — CID 67129838

IUPACbenzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)OCc2ccccc2)no1
InChIInChI=1S/C27H37N5O5S/c1-3-32(4-2)18-11-19-38(34,35)31-24(17-16-22-12-7-5-8-13-22)26-29-25(30-37-26)20-28-27(33)36-21-23-14-9-6-10-15-23/h5-10,12-15,24,31H,3-4,11,16-21H2,1-2H3,(H,28,33)/t24-/m1/s1
InChIKeyHMFIKHIQGWDESJ-XMMPIXPASA-N
MW543.69 g/mol
LogP3.82
Rot. Bonds16

About benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate

benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (PubChem CID 67129838) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
PubChem CID67129838
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Namebenzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
SMILESCCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)OCc2ccccc2)no1
InChIInChI=1S/C27H37N5O5S/c1-3-32(4-2)18-11-19-38(34,35)31-24(17-16-22-12-7-5-8-13-22)26-29-25(30-37-26)20-28-27(33)36-21-23-14-9-6-10-15-23/h5-10,12-15,24,31H,3-4,11,16-21H2,1-2H3,(H,28,33)/t24-/m1/s1
InChIKeyHMFIKHIQGWDESJ-XMMPIXPASA-N
XLogP3.82
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate with MolForge

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Related Compounds

3-(diethylamino)-N-[(1R)-3-phenyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propyl]propane-1-sulfonamide
CID 67239167
3-(diethylamino)-N-[(1R)-1-[2-methyl-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67129881
1-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1-ethyl-1,2,4-triazol-3-yl]methyl]-3-propan-2-ylurea
CID 67129821
1-cyclohexyl-3-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]urea
CID 67129920
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
N-[(1R)-1-(3-cyano-1H-1,2,4-triazol-5-yl)-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67129901
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[(2S)-1-[4-(diethylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211470
N-[(1R)-1-[3-(3-chloro-4-cyanophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]-3-(diethylamino)propane-1-sulfonamide
CID 67237324
3-(diethylamino)-N-[(1R)-1-[5-(1H-indol-3-ylmethyl)-1H-1,2,4-triazol-3-yl]-3-phenylpropyl]propane-1-sulfonamide
CID 67241044
2-amino-N-[2-(diethylamino)ethyl]-4-phenylbutanamide
CID 114924642
benzyl N-[3-[ethyl-[(2-methoxyphenyl)methyl]amino]propyl]carbamate
CID 23625344

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate (CID 67129838) is benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is CCN(CC)CCCS(=O)(=O)N[C@H](CCc1ccccc1)c1nc(CNC(=O)OCc2ccccc2)no1.
What is the InChIKey of benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
The InChIKey is HMFIKHIQGWDESJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-3-32(4-2)18-11-19-38(34,35)31-24(17-16-22-12-7-5-8-13-22)26-29-25(30-37-26)20-28-27(33)36-21-23-14-9-6-10-15-23/h5-10,12-15,24,31H,3-4,11,16-21H2,1-2H3,(H,28,33)/t24-/m1/s1.
What are the key properties of benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate?
benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate has a molecular weight of 543.69 g/mol, XLogP of 3.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-[(1R)-1-[3-(diethylamino)propylsulfonylamino]-3-phenylpropyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate is sourced from PubChem (CID 67129838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).