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

C16H26N4OS — CID 97495888

IUPAC1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1csc(C)n1)CC2
InChIInChI=1S/C16H26N4OS/c1-4-20-10-9-18(3)15(21)16(20)5-7-19(8-6-16)11-14-12-22-13(2)17-14/h12H,4-11H2,1-3H3
InChIKeyZMKIHYJCFLQGAH-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.58
Rot. Bonds3

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

1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495888) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495888
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1csc(C)n1)CC2
InChIInChI=1S/C16H26N4OS/c1-4-20-10-9-18(3)15(21)16(20)5-7-19(8-6-16)11-14-12-22-13(2)17-14/h12H,4-11H2,1-3H3
InChIKeyZMKIHYJCFLQGAH-UHFFFAOYSA-N
XLogP1.58
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495888) is 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is CCN1CCN(C)C(=O)C12CCN(Cc1csc(C)n1)CC2.
What is the InChIKey of 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is ZMKIHYJCFLQGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-4-20-10-9-18(3)15(21)16(20)5-7-19(8-6-16)11-14-12-22-13(2)17-14/h12H,4-11H2,1-3H3.
What are the key properties of 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 322.48 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).