2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H32N4O2S — CID 70709297

IUPAC2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1snnc1C(C)C)CC2
InChIInChI=1S/C19H32N4O2S/c1-15(2)18-16(26-21-20-18)13-22-10-7-19(8-11-22)6-5-17(24)23(14-19)9-4-12-25-3/h15H,4-14H2,1-3H3
InChIKeyYKVRALYHUVGPCM-UHFFFAOYSA-N
MW380.56 g/mol
LogP2.90
Rot. Bonds7

About 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70709297) has the molecular formula C19H32N4O2S and a molecular weight of 380.56 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70709297
Molecular FormulaC19H32N4O2S
Molecular Weight380.56 g/mol
Exact Mass380.22
IUPAC Name2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1snnc1C(C)C)CC2
InChIInChI=1S/C19H32N4O2S/c1-15(2)18-16(26-21-20-18)13-22-10-7-19(8-11-22)6-5-17(24)23(14-19)9-4-12-25-3/h15H,4-14H2,1-3H3
InChIKeyYKVRALYHUVGPCM-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70709297) is 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(Cc1snnc1C(C)C)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YKVRALYHUVGPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S/c1-15(2)18-16(26-21-20-18)13-22-10-7-19(8-11-22)6-5-17(24)23(14-19)9-4-12-25-3/h15H,4-14H2,1-3H3.
What are the key properties of 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 380.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-[(4-propan-2-ylthiadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70709297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).