4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one

C17H26N4O2S — CID 97495955

IUPAC4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1
InChIInChI=1S/C17H26N4O2S/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14/h12H,4-11H2,1-3H3
InChIKeyQEMLNGZZJBHICZ-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.50
Rot. Bonds3

About 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495955) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495955
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1
InChIInChI=1S/C17H26N4O2S/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14/h12H,4-11H2,1-3H3
InChIKeyQEMLNGZZJBHICZ-UHFFFAOYSA-N
XLogP1.50
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495955) is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one is CCC(=O)N1CCC2(CC1)C(=O)N(C)CCN2Cc1csc(C)n1.
What is the InChIKey of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is QEMLNGZZJBHICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-4-15(22)20-7-5-17(6-8-20)16(23)19(3)9-10-21(17)11-14-12-24-13(2)18-14/h12H,4-11H2,1-3H3.
What are the key properties of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one?
4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 350.49 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 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-propanoyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).