9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H31N3O2S — CID 70738152

IUPAC9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3
InChIKeyWSBHFGYHPXIGFQ-UHFFFAOYSA-N
MW377.55 g/mol
LogP3.09
Rot. Bonds5

About 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70738152) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70738152
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1
InChIInChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3
InChIKeyWSBHFGYHPXIGFQ-UHFFFAOYSA-N
XLogP3.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 70738152) is 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CCc1nc(CN2CCC3(CCC(=O)N(CC4CCCO4)C3)CC2)cs1.
What is the InChIKey of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is WSBHFGYHPXIGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-2-18-21-16(14-26-18)12-22-9-7-20(8-10-22)6-5-19(24)23(15-20)13-17-4-3-11-25-17/h14,17H,2-13,15H2,1H3.
What are the key properties of 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 377.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70738152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).