1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea

C18H21N5O2S — CID 50778238

IUPAC1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3sc(C)nc3C)n2)cc1
InChIInChI=1S/C18H21N5O2S/c1-5-10(2)19-18(24)21-14-8-6-13(7-9-14)16-22-17(25-23-16)15-11(3)20-12(4)26-15/h6-10H,5H2,1-4H3,(H2,19,21,24)
InChIKeyTXCJZQKHMBLXLR-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.40
Rot. Bonds5

About 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea

1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 50778238) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID50778238
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCCC(C)NC(=O)Nc1ccc(-c2noc(-c3sc(C)nc3C)n2)cc1
InChIInChI=1S/C18H21N5O2S/c1-5-10(2)19-18(24)21-14-8-6-13(7-9-14)16-22-17(25-23-16)15-11(3)20-12(4)26-15/h6-10H,5H2,1-4H3,(H2,19,21,24)
InChIKeyTXCJZQKHMBLXLR-UHFFFAOYSA-N
XLogP4.40
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888675
1-butan-2-yl-3-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778401
1-[(2R)-butan-2-yl]-3-[4-(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 92888676
1-butan-2-yl-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50778382
1-[(2R)-butan-2-yl]-3-[4-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888716
1-[(2R)-butan-2-yl]-3-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888694
1-[(2R)-butan-2-yl]-3-[3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888759
1-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778299
1-[(2R)-butan-2-yl]-3-[3-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92868277
1-butan-2-yl-3-[3-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 50777556
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 46265245
1-[(2R)-butan-2-yl]-3-[3-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]urea
CID 92888791

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The IUPAC name of 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea (CID 50778238) is 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CCC(C)NC(=O)Nc1ccc(-c2noc(-c3sc(C)nc3C)n2)cc1.
What is the InChIKey of 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
The InChIKey is TXCJZQKHMBLXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-5-10(2)19-18(24)21-14-8-6-13(7-9-14)16-22-17(25-23-16)15-11(3)20-12(4)26-15/h6-10H,5H2,1-4H3,(H2,19,21,24).
What are the key properties of 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea has a molecular weight of 371.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea is sourced from PubChem (CID 50778238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).