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

C16H24N4OS — CID 97398725

IUPAC4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(c1nccs1)CC2
InChIInChI=1S/C16H24N4OS/c1-18-9-10-20(12-13-2-3-13)14(21)16(18)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,2-5,7-10,12H2,1H3
InChIKeyDOKHSGLWHQUAQZ-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.67
Rot. Bonds3

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

4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398725) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398725
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CC2CC2)C(=O)C12CCN(c1nccs1)CC2
InChIInChI=1S/C16H24N4OS/c1-18-9-10-20(12-13-2-3-13)14(21)16(18)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,2-5,7-10,12H2,1H3
InChIKeyDOKHSGLWHQUAQZ-UHFFFAOYSA-N
XLogP1.67
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398725) is 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CC2CC2)C(=O)C12CCN(c1nccs1)CC2.
What is the InChIKey of 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is DOKHSGLWHQUAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-18-9-10-20(12-13-2-3-13)14(21)16(18)4-7-19(8-5-16)15-17-6-11-22-15/h6,11,13H,2-5,7-10,12H2,1H3.
What are the key properties of 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 320.46 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).