1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea

C14H23N3O2S — CID 50798974

IUPAC1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C14H23N3O2S/c1-19-10-6-9-15-13(18)17-14-16-11-7-4-2-3-5-8-12(11)20-14/h2-10H2,1H3,(H2,15,16,17,18)
InChIKeyYQLOJCDRGARLMM-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.96
Rot. Bonds5

About 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea

1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea (PubChem CID 50798974) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea.

Molecular Properties

Compound Name1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea
PubChem CID50798974
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea
SMILESCOCCCNC(=O)Nc1nc2c(s1)CCCCCC2
InChIInChI=1S/C14H23N3O2S/c1-19-10-6-9-15-13(18)17-14-16-11-7-4-2-3-5-8-12(11)20-14/h2-10H2,1H3,(H2,15,16,17,18)
InChIKeyYQLOJCDRGARLMM-UHFFFAOYSA-N
XLogP2.96
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea?
The IUPAC name of 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea (CID 50798974) is 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea.
What is the SMILES notation for 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea?
The canonical SMILES for 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea is COCCCNC(=O)Nc1nc2c(s1)CCCCCC2.
What is the InChIKey of 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea?
The InChIKey is YQLOJCDRGARLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-19-10-6-9-15-13(18)17-14-16-11-7-4-2-3-5-8-12(11)20-14/h2-10H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea?
1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea has a molecular weight of 297.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-3-(3-methoxypropyl)urea is sourced from PubChem (CID 50798974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).