1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea

C25H30FN5OS — CID 42843750

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H30FN5OS/c1-29(2)16-17-31(25(33)27-21-12-10-20(26)11-13-21)18-22-23(19-8-4-3-5-9-19)28-32-24(22)30-14-6-7-15-30/h3-5,8-13H,6-7,14-18H2,1-2H3,(H,27,33)
InChIKeyDWQJWBNJNCCPME-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.84
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea

1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea (PubChem CID 42843750) has the molecular formula C25H30FN5OS and a molecular weight of 467.61 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea
PubChem CID42843750
Molecular FormulaC25H30FN5OS
Molecular Weight467.61 g/mol
Exact Mass467.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea
SMILESCN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C25H30FN5OS/c1-29(2)16-17-31(25(33)27-21-12-10-20(26)11-13-21)18-22-23(19-8-4-3-5-9-19)28-32-24(22)30-14-6-7-15-30/h3-5,8-13H,6-7,14-18H2,1-2H3,(H,27,33)
InChIKeyDWQJWBNJNCCPME-UHFFFAOYSA-N
XLogP4.84
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea
CID 46027968
N-[2-(dimethylamino)ethyl]-2-fluoro-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719362
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027790
N-[2-(dimethylamino)ethyl]-4-methyl-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 24719374
N-[2-(dimethylamino)ethyl]-3-methyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]butanamide
CID 42843712
N-[2-(dimethylamino)ethyl]-3-methoxy-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027793
4-fluoro-N-(2-morpholin-4-ylethyl)-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46027755
N',N'-dimethyl-N-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 24714737
1-benzyl-1-[[3-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)-1,2-oxazol-4-yl]methyl]-3-(4-methylphenyl)urea
CID 46027937
1-(3-methoxypropyl)-3-(4-methylphenyl)-1-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]urea
CID 46027947
4-fluoro-N-(furan-2-ylmethyl)-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 46153491
4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-phenyl-5-piperidin-1-yl-1,2-oxazol-4-yl)methyl]benzamide
CID 93207843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea (CID 42843750) is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea is CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea?
The InChIKey is DWQJWBNJNCCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5OS/c1-29(2)16-17-31(25(33)27-21-12-10-20(26)11-13-21)18-22-23(19-8-4-3-5-9-19)28-32-24(22)30-14-6-7-15-30/h3-5,8-13H,6-7,14-18H2,1-2H3,(H,27,33).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea has a molecular weight of 467.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(3-phenyl-5-pyrrolidin-1-yl-1,2-oxazol-4-yl)methyl]thiourea is sourced from PubChem (CID 42843750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).