1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea

C17H15BrN8O2S — CID 155968430

IUPAC1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea
SMILESNc1c(-c2noc(CCNC(=O)Nc3ccc(Br)cc3)n2)cnn1-c1nccs1
InChIInChI=1S/C17H15BrN8O2S/c18-10-1-3-11(4-2-10)23-16(27)20-6-5-13-24-15(25-28-13)12-9-22-26(14(12)19)17-21-7-8-29-17/h1-4,7-9H,5-6,19H2,(H2,20,23,27)
InChIKeyNLFKODHKCQZDQB-UHFFFAOYSA-N
MW475.33 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea

1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea (PubChem CID 155968430) has the molecular formula C17H15BrN8O2S and a molecular weight of 475.33 g/mol. Its IUPAC name is 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea
PubChem CID155968430
Molecular FormulaC17H15BrN8O2S
Molecular Weight475.33 g/mol
Exact Mass474.02
IUPAC Name1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea
SMILESNc1c(-c2noc(CCNC(=O)Nc3ccc(Br)cc3)n2)cnn1-c1nccs1
InChIInChI=1S/C17H15BrN8O2S/c18-10-1-3-11(4-2-10)23-16(27)20-6-5-13-24-15(25-28-13)12-9-22-26(14(12)19)17-21-7-8-29-17/h1-4,7-9H,5-6,19H2,(H2,20,23,27)
InChIKeyNLFKODHKCQZDQB-UHFFFAOYSA-N
XLogP3.09
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.33
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea;hydrochloride
CID 120853244
1-(4-chlorophenyl)-3-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110323647
5-oxo-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155917301
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-(4-chlorophenyl)-3-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110324234
1-(4-chlorophenyl)-3-[2-(1,3-thiazol-2-yl)ethyl]urea
CID 49470404
2-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]phenyl]acetic acid
CID 63241030
1-(3-chlorophenyl)-3-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110323648
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83289198
4-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzamide
CID 100759667
1-[2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(6-methoxy-3-pyridinyl)urea
CID 74240076
1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761175

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea (CID 155968430) is 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea is Nc1c(-c2noc(CCNC(=O)Nc3ccc(Br)cc3)n2)cnn1-c1nccs1.
What is the InChIKey of 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea?
The InChIKey is NLFKODHKCQZDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN8O2S/c18-10-1-3-11(4-2-10)23-16(27)20-6-5-13-24-15(25-28-13)12-9-22-26(14(12)19)17-21-7-8-29-17/h1-4,7-9H,5-6,19H2,(H2,20,23,27).
What are the key properties of 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea?
1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea has a molecular weight of 475.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-amino-1-(1,3-thiazol-2-yl)pyrazol-4-yl]-1,2,4-oxadiazol-5-yl]ethyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 155968430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).