1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea

C13H17N5O3 — CID 129417785

IUPAC1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCC[C@H](C)NC(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1
InChIInChI=1S/C13H17N5O3/c1-3-8(2)16-13(20)15-7-11-17-12(18-21-11)9-4-5-14-10(19)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,19)(H2,15,16,20)/t8-/m0/s1
InChIKeySFQJGLDKKPSBTL-QMMMGPOBSA-N
MW291.31 g/mol
LogP1.02
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea

1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 129417785) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID129417785
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCC[C@H](C)NC(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1
InChIInChI=1S/C13H17N5O3/c1-3-8(2)16-13(20)15-7-11-17-12(18-21-11)9-4-5-14-10(19)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,19)(H2,15,16,20)/t8-/m0/s1
InChIKeySFQJGLDKKPSBTL-QMMMGPOBSA-N
XLogP1.02
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 129417785) is 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea is CC[C@H](C)NC(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is SFQJGLDKKPSBTL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-8(2)16-13(20)15-7-11-17-12(18-21-11)9-4-5-14-10(19)6-9/h4-6,8H,3,7H2,1-2H3,(H,14,19)(H2,15,16,20)/t8-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 291.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[[3-(2-oxo-1H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 129417785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).