2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C18H29N3OS — CID 70716232

IUPAC2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(Cc3cscn3)C2)CCC1=O
InChIInChI=1S/C18H29N3OS/c1-15(2)5-9-21-13-18(7-4-17(21)22)6-3-8-20(12-18)10-16-11-23-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3
InChIKeyDBHHYGJVOOJMFU-UHFFFAOYSA-N
MW335.52 g/mol
LogP3.39
Rot. Bonds5

About 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70716232) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70716232
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC Name2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(Cc3cscn3)C2)CCC1=O
InChIInChI=1S/C18H29N3OS/c1-15(2)5-9-21-13-18(7-4-17(21)22)6-3-8-20(12-18)10-16-11-23-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3
InChIKeyDBHHYGJVOOJMFU-UHFFFAOYSA-N
XLogP3.39
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70716232) is 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(Cc3cscn3)C2)CCC1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is DBHHYGJVOOJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-15(2)5-9-21-13-18(7-4-17(21)22)6-3-8-20(12-18)10-16-11-23-14-19-16/h11,14-15H,3-10,12-13H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?
2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 335.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-8-(1,3-thiazol-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70716232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).