7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H21N5OS — CID 91832322

IUPAC7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H21N5OS/c1-21(10-12-9-16(23)22-7-8-24-17(22)18-12)11-15-13-5-3-2-4-6-14(13)19-20-15/h7-9H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyLGPQJKZYVOAENZ-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.38
Rot. Bonds4

About 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91832322) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID91832322
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCN(Cc1cc(=O)n2ccsc2n1)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C17H21N5OS/c1-21(10-12-9-16(23)22-7-8-24-17(22)18-12)11-15-13-5-3-2-4-6-14(13)19-20-15/h7-9H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyLGPQJKZYVOAENZ-UHFFFAOYSA-N
XLogP2.38
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 91832322) is 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CN(Cc1cc(=O)n2ccsc2n1)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is LGPQJKZYVOAENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-21(10-12-9-16(23)22-7-8-24-17(22)18-12)11-15-13-5-3-2-4-6-14(13)19-20-15/h7-9H,2-6,10-11H2,1H3,(H,19,20).
What are the key properties of 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 343.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91832322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).