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

C14H19N5O2S — CID 128993302

IUPAC1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)NCc2cscn2)cnn1C
InChIInChI=1S/C14H19N5O2S/c1-9-11(6-17-19(9)2)13-12(3-4-21-13)18-14(20)15-5-10-7-22-8-16-10/h6-8,12-13H,3-5H2,1-2H3,(H2,15,18,20)/t12-,13+/m0/s1
InChIKeyLXLPTLPIYIWGBU-QWHCGFSZSA-N
MW321.41 g/mol
LogP1.51
Rot. Bonds4

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

1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea (PubChem CID 128993302) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
PubChem CID128993302
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)NCc2cscn2)cnn1C
InChIInChI=1S/C14H19N5O2S/c1-9-11(6-17-19(9)2)13-12(3-4-21-13)18-14(20)15-5-10-7-22-8-16-10/h6-8,12-13H,3-5H2,1-2H3,(H2,15,18,20)/t12-,13+/m0/s1
InChIKeyLXLPTLPIYIWGBU-QWHCGFSZSA-N
XLogP1.51
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea?
The IUPAC name of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea (CID 128993302) is 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea?
The canonical SMILES for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea is Cc1c([C@H]2OCC[C@@H]2NC(=O)NCc2cscn2)cnn1C.
What is the InChIKey of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea?
The InChIKey is LXLPTLPIYIWGBU-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-9-11(6-17-19(9)2)13-12(3-4-21-13)18-14(20)15-5-10-7-22-8-16-10/h6-8,12-13H,3-5H2,1-2H3,(H2,15,18,20)/t12-,13+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea?
1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea has a molecular weight of 321.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-(1,3-thiazol-4-ylmethyl)urea is sourced from PubChem (CID 128993302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).