1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea

C15H21N5O2S — CID 128994479

IUPAC1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1cscn1
InChIInChI=1S/C15H21N5O2S/c1-9-13(10(2)20(3)19-9)14-12(4-5-22-14)18-15(21)16-6-11-7-23-8-17-11/h7-8,12,14H,4-6H2,1-3H3,(H2,16,18,21)/t12-,14-/m0/s1
InChIKeyVIWRLAZJWBYCEL-JSGCOSHPSA-N
MW335.43 g/mol
LogP1.82
Rot. Bonds4

About 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea

1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 128994479) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID128994479
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1cscn1
InChIInChI=1S/C15H21N5O2S/c1-9-13(10(2)20(3)19-9)14-12(4-5-22-14)18-15(21)16-6-11-7-23-8-17-11/h7-8,12,14H,4-6H2,1-3H3,(H2,16,18,21)/t12-,14-/m0/s1
InChIKeyVIWRLAZJWBYCEL-JSGCOSHPSA-N
XLogP1.82
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (CID 128994479) is 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea is Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCc1cscn1.
What is the InChIKey of 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is VIWRLAZJWBYCEL-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-9-13(10(2)20(3)19-9)14-12(4-5-22-14)18-15(21)16-6-11-7-23-8-17-11/h7-8,12,14H,4-6H2,1-3H3,(H2,16,18,21)/t12-,14-/m0/s1.
What are the key properties of 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 335.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-4-ylmethyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 128994479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).