1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C18H23F3N4OS — CID 78886439

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCCc1nc2ccccc2s1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H23F3N4OS/c19-18(20,21)12-25-9-7-13(11-25)10-23-17(26)22-8-3-6-16-24-14-4-1-2-5-15(14)27-16/h1-2,4-5,13H,3,6-12H2,(H2,22,23,26)
InChIKeyOVDNJENMTGHOOY-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.41
Rot. Bonds7

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 78886439) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID78886439
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NCCCc1nc2ccccc2s1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H23F3N4OS/c19-18(20,21)12-25-9-7-13(11-25)10-23-17(26)22-8-3-6-16-24-14-4-1-2-5-15(14)27-16/h1-2,4-5,13H,3,6-12H2,(H2,22,23,26)
InChIKeyOVDNJENMTGHOOY-UHFFFAOYSA-N
XLogP3.41
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 78885859
3-(1,3-benzothiazol-2-yl)-N-[[(3R)-1-ethylpiperidin-3-yl]methyl]propanamide
CID 94810927
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
N-[3-(1,3-benzothiazol-2-yl)propyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153089
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
N-[3-(1,3-benzothiazol-2-yl)propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376164
1-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86886163
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
1-[(1-hydroxycyclopentyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111104052
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 78886439) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is O=C(NCCCc1nc2ccccc2s1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is OVDNJENMTGHOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c19-18(20,21)12-25-9-7-13(11-25)10-23-17(26)22-8-3-6-16-24-14-4-1-2-5-15(14)27-16/h1-2,4-5,13H,3,6-12H2,(H2,22,23,26).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 400.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 78886439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).