1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

C15H17BrFN5OS — CID 22510749

IUPAC1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C15H17BrFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23)
InChIKeyQHEAWBAJABTRQG-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.46
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea

1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 22510749) has the molecular formula C15H17BrFN5OS and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID22510749
Molecular FormulaC15H17BrFN5OS
Molecular Weight414.30 g/mol
Exact Mass413.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCCCN1c1nnc(NC(=O)Nc2ccc(Br)cc2F)s1
InChIInChI=1S/C15H17BrFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23)
InChIKeyQHEAWBAJABTRQG-UHFFFAOYSA-N
XLogP4.46
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dichlorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510748
1-(2-chloro-4-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 3457777
1-(4-bromo-3-methylphenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510750
1-(2-methoxy-4-nitrophenyl)-3-[5-[(2R)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]urea
CID 92678651
1-[(4-fluorophenyl)methyl]-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea
CID 22510779
1-[5-[(2S)-2-methylpiperidin-1-yl]-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 92678645
N-(4-bromo-2-fluorophenyl)-2-methylpiperidine-1-sulfonamide
CID 43096857
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
4-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-fluorobenzoic acid
CID 107642588
N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
N-(4-bromo-2-fluorophenyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)pyrrolidine-2-carboxamide
CID 46261638

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea (CID 22510749) is 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is CC1CCCCN1c1nnc(NC(=O)Nc2ccc(Br)cc2F)s1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is QHEAWBAJABTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5OS/c1-9-4-2-3-7-22(9)15-21-20-14(24-15)19-13(23)18-12-6-5-10(16)8-11(12)17/h5-6,8-9H,2-4,7H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 414.30 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 22510749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).