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

C18H21N5O2S — CID 92888675

IUPAC1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@H](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)/t10-/m0/s1
InChIKeyTXCJZQKHMBLXLR-JTQLQIEISA-N
MW371.47 g/mol
LogP4.40
Rot. Bonds5

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

1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea (PubChem CID 92888675) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-[(2S)-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-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
PubChem CID92888675
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea
SMILESCC[C@H](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)/t10-/m0/s1
InChIKeyTXCJZQKHMBLXLR-JTQLQIEISA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-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-[(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) is 1-[(2S)-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-[(2S)-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-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea is CC[C@H](C)NC(=O)Nc1ccc(-c2noc(-c3sc(C)nc3C)n2)cc1.
What is the InChIKey of 1-[(2S)-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-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[4-[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]urea?
1-[(2S)-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-[(2S)-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 92888675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).