N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

C15H26N4O3S — CID 51104856

IUPACN-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1nn(C)c(N2CCOCC2)c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N4O3S/c1-12-14(10-16-9-13-3-8-23(20,21)11-13)15(18(2)17-12)19-4-6-22-7-5-19/h13,16H,3-11H2,1-2H3
InChIKeyXUQYCOVEIHEPDA-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.09
Rot. Bonds5

About N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine

N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 51104856) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID51104856
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC NameN-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
SMILESCc1nn(C)c(N2CCOCC2)c1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H26N4O3S/c1-12-14(10-16-9-13-3-8-23(20,21)11-13)15(18(2)17-12)19-4-6-22-7-5-19/h13,16H,3-11H2,1-2H3
InChIKeyXUQYCOVEIHEPDA-UHFFFAOYSA-N
XLogP0.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine (CID 51104856) is N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is Cc1nn(C)c(N2CCOCC2)c1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is XUQYCOVEIHEPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-12-14(10-16-9-13-3-8-23(20,21)11-13)15(18(2)17-12)19-4-6-22-7-5-19/h13,16H,3-11H2,1-2H3.
What are the key properties of N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine?
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 342.47 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 51104856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).