1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

C16H17BrF3N5OS — CID 67287856

IUPAC1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CC3)s2)c(Br)cn1
InChIInChI=1S/C16H17BrF3N5OS/c1-2-21-15(26)24-12-5-9(10(17)6-23-12)14-25-13(16(18,19)20)11(27-14)7-22-8-3-4-8/h5-6,8,22H,2-4,7H2,1H3,(H2,21,23,24,26)
InChIKeyMMXWLCFZEXZFDV-UHFFFAOYSA-N
MW464.31 g/mol
LogP4.38
Rot. Bonds6

About 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea

1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 67287856) has the molecular formula C16H17BrF3N5OS and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
PubChem CID67287856
Molecular FormulaC16H17BrF3N5OS
Molecular Weight464.31 g/mol
Exact Mass463.03
IUPAC Name1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CC3)s2)c(Br)cn1
InChIInChI=1S/C16H17BrF3N5OS/c1-2-21-15(26)24-12-5-9(10(17)6-23-12)14-25-13(16(18,19)20)11(27-14)7-22-8-3-4-8/h5-6,8,22H,2-4,7H2,1H3,(H2,21,23,24,26)
InChIKeyMMXWLCFZEXZFDV-UHFFFAOYSA-N
XLogP4.38
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea with MolForge

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Related Compounds

methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
CID 67289570
1-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-2-pyridinyl]-3-ethylurea;hydrochloride
CID 67288822
1-[5-bromo-4-(4-cyclohexyl-1,3-thiazol-2-yl)-2-pyridinyl]-3-ethylurea
CID 68641027
methyl 5-[4-[5-[(cyclohexylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-2,5-dihydropyridin-3-yl]pyridine-3-carboxylate
CID 123212280
1-ethyl-3-[4-[5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-5-(5-methyl-3-pyridinyl)-2-pyridinyl]urea
CID 143855016
1-[5-bromo-4-(4-methyl-1,3-thiazol-2-yl)-2-pyridinyl]-3-cyclopropylurea
CID 68641387
1-[5-bromo-4-(hydroxymethyl)-2-pyridinyl]-3-ethylurea
CID 67057414
N-[[2-(2-ethoxypropan-2-yl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 116730832
diethyl 2-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-thiazole-4,5-dicarboxylate
CID 67057176
N-[[2-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 103445237
1-[5-bromo-4-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]-3-ethylurea
CID 141248026
4-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 67057335

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea (CID 67287856) is 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)c(CNC3CC3)s2)c(Br)cn1.
What is the InChIKey of 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
The InChIKey is MMXWLCFZEXZFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3N5OS/c1-2-21-15(26)24-12-5-9(10(17)6-23-12)14-25-13(16(18,19)20)11(27-14)7-22-8-3-4-8/h5-6,8,22H,2-4,7H2,1H3,(H2,21,23,24,26).
What are the key properties of 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea?
1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 464.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[5-[(cyclopropylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 67287856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).