3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one

C16H25ClN4O2 — CID 56740997

IUPAC3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCc1cc(Cl)no1)CCN2C
InChIInChI=1S/C16H25ClN4O2/c1-19-7-5-16(6-8-19)12-21(10-9-20(16)2)15(22)4-3-13-11-14(17)18-23-13/h11H,3-10,12H2,1-2H3
InChIKeyJKJRNLRPWGHWHL-UHFFFAOYSA-N
MW340.86 g/mol
LogP1.50
Rot. Bonds3

About 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one

3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 56740997) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID56740997
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one
SMILESCN1CCC2(CC1)CN(C(=O)CCc1cc(Cl)no1)CCN2C
InChIInChI=1S/C16H25ClN4O2/c1-19-7-5-16(6-8-19)12-21(10-9-20(16)2)15(22)4-3-13-11-14(17)18-23-13/h11H,3-10,12H2,1-2H3
InChIKeyJKJRNLRPWGHWHL-UHFFFAOYSA-N
XLogP1.50
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one (CID 56740997) is 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one is CN1CCC2(CC1)CN(C(=O)CCc1cc(Cl)no1)CCN2C.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is JKJRNLRPWGHWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-19-7-5-16(6-8-19)12-21(10-9-20(16)2)15(22)4-3-13-11-14(17)18-23-13/h11H,3-10,12H2,1-2H3.
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one?
3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 340.86 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)-1-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 56740997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).