1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

C18H27N3O2S — CID 97235597

IUPAC1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@H](c1nccs1)C1CC1
InChIInChI=1S/C18H27N3O2S/c22-17(21-15(13-4-5-13)16-19-9-11-24-16)20-14-6-10-23-18(12-14)7-2-1-3-8-18/h9,11,13-15H,1-8,10,12H2,(H2,20,21,22)/t14-,15+/m1/s1
InChIKeyGFUDONCAPULBKM-CABCVRRESA-N
MW349.50 g/mol
LogP3.78
Rot. Bonds4

About 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 97235597) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID97235597
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@H](c1nccs1)C1CC1
InChIInChI=1S/C18H27N3O2S/c22-17(21-15(13-4-5-13)16-19-9-11-24-16)20-14-6-10-23-18(12-14)7-2-1-3-8-18/h9,11,13-15H,1-8,10,12H2,(H2,20,21,22)/t14-,15+/m1/s1
InChIKeyGFUDONCAPULBKM-CABCVRRESA-N
XLogP3.78
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 97235597) is 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is O=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@H](c1nccs1)C1CC1.
What is the InChIKey of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is GFUDONCAPULBKM-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-17(21-15(13-4-5-13)16-19-9-11-24-16)20-14-6-10-23-18(12-14)7-2-1-3-8-18/h9,11,13-15H,1-8,10,12H2,(H2,20,21,22)/t14-,15+/m1/s1.
What are the key properties of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea has a molecular weight of 349.50 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 97235597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).