1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea

C17H23N5OS — CID 99783227

IUPAC1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
SMILESC[C@@H](CN1CCCCC1)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H23N5OS/c1-13(12-22-10-6-3-7-11-22)18-16(23)20-17-19-15(21-24-17)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H2,18,19,20,21,23)/t13-/m0/s1
InChIKeyVMGRODRNGAFEOY-ZDUSSCGKSA-N
MW345.47 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea

1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea (PubChem CID 99783227) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
PubChem CID99783227
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea
SMILESC[C@@H](CN1CCCCC1)NC(=O)Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H23N5OS/c1-13(12-22-10-6-3-7-11-22)18-16(23)20-17-19-15(21-24-17)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H2,18,19,20,21,23)/t13-/m0/s1
InChIKeyVMGRODRNGAFEOY-ZDUSSCGKSA-N
XLogP3.20
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea?
The IUPAC name of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea (CID 99783227) is 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea is C[C@@H](CN1CCCCC1)NC(=O)Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea?
The InChIKey is VMGRODRNGAFEOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13(12-22-10-6-3-7-11-22)18-16(23)20-17-19-15(21-24-17)14-8-4-2-5-9-14/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3,(H2,18,19,20,21,23)/t13-/m0/s1.
What are the key properties of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea?
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea has a molecular weight of 345.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(2S)-1-piperidin-1-ylpropan-2-yl]urea is sourced from PubChem (CID 99783227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).