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

C18H27N3O2S — CID 97235599

IUPAC1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-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-/m0/s1
InChIKeyGFUDONCAPULBKM-GJZGRUSLSA-N
MW349.50 g/mol
LogP3.78
Rot. Bonds4

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

1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 97235599) 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-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID97235599
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-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-/m0/s1
InChIKeyGFUDONCAPULBKM-GJZGRUSLSA-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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Related Compounds

1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97235596
1-[(4R)-1-oxaspiro[5.5]undecan-4-yl]-3-[(2R)-2-(1,3-thiazol-2-yl)propyl]urea
CID 97306075
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 100895196
1-oxaspiro[5.5]undecan-4-yl(1,3-thiazol-2-yl)methanol
CID 113373079
1-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]urea
CID 96527501
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95907898
1-[(9S)-6-oxaspiro[4.5]decan-9-yl]-3-[(1R)-1-pyridin-4-ylpropyl]urea
CID 97235585
1-[(1S)-1-(oxan-4-yl)ethyl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 97235034
1-cyclohexyl-3-[1-(1,3-thiazol-2-yl)ethyl]urea
CID 115616432
1-[cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[1-(2-methoxyethyl)piperidin-3-yl]urea
CID 71989949
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea
CID 97085294
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 97235599) is 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-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-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is GFUDONCAPULBKM-GJZGRUSLSA-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-/m0/s1.
What are the key properties of 1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(4S)-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-[(4S)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 97235599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).