1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

C16H27N3OS — CID 105170872

IUPAC1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCNC(c1cc(C)nn1C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H27N3OS/c1-12-10-14(19(3)18-12)15(17-2)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13,15,17H,4-9,11H2,1-3H3
InChIKeyWUQAHUPNDIVXLY-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.68
Rot. Bonds3

About 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine

1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (PubChem CID 105170872) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
PubChem CID105170872
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
SMILESCNC(c1cc(C)nn1C)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C16H27N3OS/c1-12-10-14(19(3)18-12)15(17-2)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13,15,17H,4-9,11H2,1-3H3
InChIKeyWUQAHUPNDIVXLY-UHFFFAOYSA-N
XLogP2.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethylpyrazol-3-yl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170671
[(2,5-dimethylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]hydrazine
CID 105325481
1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 105147665
N-[(2,5-dimethylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 105170134
[(3-methylimidazol-4-yl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105264573
1-(3-ethylthiophen-2-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105017996
1-(2-chlorofuran-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106692730
1-(3-bromophenyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79907540
N-methyl-1-(2-methyl-4-pyridinyl)-1-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 106755656
N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanamine
CID 79914536
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017725
1-(3-chloro-4-pyridinyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105170874

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine (CID 105170872) is 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is CNC(c1cc(C)nn1C)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
The InChIKey is WUQAHUPNDIVXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12-10-14(19(3)18-12)15(17-2)13-4-7-20-16(11-13)5-8-21-9-6-16/h10,13,15,17H,4-9,11H2,1-3H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine?
1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine has a molecular weight of 309.48 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine is sourced from PubChem (CID 105170872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).