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

C18H23N5O3S2 — CID 8994955

IUPAC7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(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/t15-/m1/s1
InChIKeyJPICLEGQMWUJOI-OAHLLOKOSA-N
MW421.55 g/mol
LogP1.56
Rot. Bonds5

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

7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 8994955) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID8994955
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(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/t15-/m1/s1
InChIKeyJPICLEGQMWUJOI-OAHLLOKOSA-N
XLogP1.56
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]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-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 8994955) is 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is JPICLEGQMWUJOI-OAHLLOKOSA-N. 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/t15-/m1/s1.
What are the key properties of 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 421.55 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 8994955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).