[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

C21H28N3OS+ — CID 9129550

IUPAC[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC(C)[C@@H]([NH2+]Cc1cc(=O)n2ccsc2n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-14(2)19(15-6-8-16(9-7-15)21(3,4)5)22-13-17-12-18(25)24-10-11-26-20(24)23-17/h6-12,14,19,22H,13H2,1-5H3/p+1/t19-/m1/s1
InChIKeyJWJNLTTYDLFNCP-LJQANCHMSA-O
MW370.54 g/mol
LogP3.51
Rot. Bonds5

About [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium

[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 9129550) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID9129550
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCC(C)[C@@H]([NH2+]Cc1cc(=O)n2ccsc2n1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H27N3OS/c1-14(2)19(15-6-8-16(9-7-15)21(3,4)5)22-13-17-12-18(25)24-10-11-26-20(24)23-17/h6-12,14,19,22H,13H2,1-5H3/p+1/t19-/m1/s1
InChIKeyJWJNLTTYDLFNCP-LJQANCHMSA-O
XLogP3.51
TPSA50.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 9129550) is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is CC(C)[C@@H]([NH2+]Cc1cc(=O)n2ccsc2n1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is JWJNLTTYDLFNCP-LJQANCHMSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-14(2)19(15-6-8-16(9-7-15)21(3,4)5)22-13-17-12-18(25)24-10-11-26-20(24)23-17/h6-12,14,19,22H,13H2,1-5H3/p+1/t19-/m1/s1.
What are the key properties of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 370.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 9129550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).