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

C18H24N5O3S2+ — CID 8994954

IUPAC[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H23N5O3S2/c1-12-16(13(2)23(20-12)15-4-7-28(25,26)11-15)10-21(3)9-14-8-17(24)22-5-6-27-18(22)19-14/h5-6,8,15H,4,7,9-11H2,1-3H3/p+1/t15-/m1/s1
InChIKeyJPICLEGQMWUJOI-OAHLLOKOSA-O
MW422.56 g/mol
LogP0.14
Rot. Bonds5

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

[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (PubChem CID 8994954) has the molecular formula C18H24N5O3S2+ and a molecular weight of 422.56 g/mol. Its IUPAC name is [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.

Molecular Properties

Compound Name[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
PubChem CID8994954
Molecular FormulaC18H24N5O3S2+
Molecular Weight422.56 g/mol
Exact Mass422.13
IUPAC Name[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C18H23N5O3S2/c1-12-16(13(2)23(20-12)15-4-7-28(25,26)11-15)10-21(3)9-14-8-17(24)22-5-6-27-18(22)19-14/h5-6,8,15H,4,7,9-11H2,1-3H3/p+1/t15-/m1/s1
InChIKeyJPICLEGQMWUJOI-OAHLLOKOSA-O
XLogP0.14
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The IUPAC name of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium (CID 8994954) is [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium.
What is the SMILES notation for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The canonical SMILES for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C[NH+](C)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
The InChIKey is JPICLEGQMWUJOI-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H23N5O3S2/c1-12-16(13(2)23(20-12)15-4-7-28(25,26)11-15)10-21(3)9-14-8-17(24)22-5-6-27-18(22)19-14/h5-6,8,15H,4,7,9-11H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium?
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium has a molecular weight of 422.56 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]azanium is sourced from PubChem (CID 8994954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).