1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea

C23H29N5O3S — CID 10366764

IUPAC1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H29N5O3S/c1-28(2)14-6-13-24-23(29)25-19-11-9-18(10-12-19)22-27-26-21(31-22)17-32-16-15-30-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H2,24,25,29)
InChIKeyNXQHAFFKQAKDKG-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.12
Rot. Bonds12

About 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea

1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea (PubChem CID 10366764) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
PubChem CID10366764
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
SMILESCN(C)CCCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C23H29N5O3S/c1-28(2)14-6-13-24-23(29)25-19-11-9-18(10-12-19)22-27-26-21(31-22)17-32-16-15-30-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H2,24,25,29)
InChIKeyNXQHAFFKQAKDKG-UHFFFAOYSA-N
XLogP4.12
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10050361
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
CID 89357062
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 58884861
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 21108540
N-[3-(N-ethylanilino)propyl]-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108997
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]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea (CID 10366764) is 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea is CN(C)CCCNC(=O)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
The InChIKey is NXQHAFFKQAKDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-28(2)14-6-13-24-23(29)25-19-11-9-18(10-12-19)22-27-26-21(31-22)17-32-16-15-30-20-7-4-3-5-8-20/h3-5,7-12H,6,13-17H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea?
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea has a molecular weight of 455.58 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea is sourced from PubChem (CID 10366764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).