1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea

C18H21N3O2S — CID 97437563

IUPAC1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cscn2)c1)N[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C18H21N3O2S/c22-17(21-15-9-18(23-10-15)6-1-2-7-18)20-14-5-3-4-13(8-14)16-11-24-12-19-16/h3-5,8,11-12,15H,1-2,6-7,9-10H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyVCFLGMFRDIMMFX-HNNXBMFYSA-N
MW343.45 g/mol
LogP4.03
Rot. Bonds3

About 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea

1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea (PubChem CID 97437563) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
PubChem CID97437563
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2cscn2)c1)N[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C18H21N3O2S/c22-17(21-15-9-18(23-10-15)6-1-2-7-18)20-14-5-3-4-13(8-14)16-11-24-12-19-16/h3-5,8,11-12,15H,1-2,6-7,9-10H2,(H2,20,21,22)/t15-/m0/s1
InChIKeyVCFLGMFRDIMMFX-HNNXBMFYSA-N
XLogP4.03
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea (CID 97437563) is 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea is O=C(Nc1cccc(-c2cscn2)c1)N[C@@H]1COC2(CCCC2)C1.
What is the InChIKey of 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
The InChIKey is VCFLGMFRDIMMFX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(21-15-9-18(23-10-15)6-1-2-7-18)20-14-5-3-4-13(8-14)16-11-24-12-19-16/h3-5,8,11-12,15H,1-2,6-7,9-10H2,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea?
1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea has a molecular weight of 343.45 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea is sourced from PubChem (CID 97437563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).