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2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one

C16H19N5OS — CID 131651673

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1nc(CN2CC3(CCN(c4ccncn4)C3)CC2=O)cs1
InChIInChI=1S/C16H19N5OS/c1-12-19-13(8-23-12)7-21-10-16(6-15(21)22)3-5-20(9-16)14-2-4-17-11-18-14/h2,4,8,11H,3,5-7,9-10H2,1H3
InChIKeyRMNJSDQYAKGPDU-UHFFFAOYSA-N
MW329.43 g/mol
LogP1.87
Rot. Bonds3

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 131651673) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID131651673
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1nc(CN2CC3(CCN(c4ccncn4)C3)CC2=O)cs1
InChIInChI=1S/C16H19N5OS/c1-12-19-13(8-23-12)7-21-10-16(6-15(21)22)3-5-20(9-16)14-2-4-17-11-18-14/h2,4,8,11H,3,5-7,9-10H2,1H3
InChIKeyRMNJSDQYAKGPDU-UHFFFAOYSA-N
XLogP1.87
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one (CID 131651673) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one is Cc1nc(CN2CC3(CCN(c4ccncn4)C3)CC2=O)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is RMNJSDQYAKGPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-12-19-13(8-23-12)7-21-10-16(6-15(21)22)3-5-20(9-16)14-2-4-17-11-18-14/h2,4,8,11H,3,5-7,9-10H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 329.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-4-yl-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 131651673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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