2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide

C24H31N5O3S — CID 58884861

IUPAC2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
SMILESCC(NCCN(C)C)C(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H31N5O3S/c1-18(25-13-14-29(2)3)23(30)26-20-11-9-19(10-12-20)24-28-27-22(32-24)17-33-16-15-31-21-7-5-4-6-8-21/h4-12,18,25H,13-17H2,1-3H3,(H,26,30)
InChIKeyMLGHDZASRBOHSI-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.53
Rot. Bonds13

About 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide

2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide (PubChem CID 58884861) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
PubChem CID58884861
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
SMILESCC(NCCN(C)C)C(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H31N5O3S/c1-18(25-13-14-29(2)3)23(30)26-20-11-9-19(10-12-20)24-28-27-22(32-24)17-33-16-15-31-21-7-5-4-6-8-21/h4-12,18,25H,13-17H2,1-3H3,(H,26,30)
InChIKeyMLGHDZASRBOHSI-UHFFFAOYSA-N
XLogP3.53
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
CID 89357062
1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10050361
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 21108540
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide (CID 58884861) is 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide is CC(NCCN(C)C)C(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide?
The InChIKey is MLGHDZASRBOHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-18(25-13-14-29(2)3)23(30)26-20-11-9-19(10-12-20)24-28-27-22(32-24)17-33-16-15-31-21-7-5-4-6-8-21/h4-12,18,25H,13-17H2,1-3H3,(H,26,30).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide?
2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide has a molecular weight of 469.61 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide is sourced from PubChem (CID 58884861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).