(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine

C15H23N3OS — CID 97230671

IUPAC(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine
SMILESCOCCn1nc(C)c(CN[C@@H](C)c2ccsc2)c1C
InChIInChI=1S/C15H23N3OS/c1-11(14-5-8-20-10-14)16-9-15-12(2)17-18(13(15)3)6-7-19-4/h5,8,10-11,16H,6-7,9H2,1-4H3/t11-/m0/s1
InChIKeyOYGPVUPVOKKHBL-NSHDSACASA-N
MW293.44 g/mol
LogP3.06
Rot. Bonds7

About (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine

(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine (PubChem CID 97230671) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine
PubChem CID97230671
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine
SMILESCOCCn1nc(C)c(CN[C@@H](C)c2ccsc2)c1C
InChIInChI=1S/C15H23N3OS/c1-11(14-5-8-20-10-14)16-9-15-12(2)17-18(13(15)3)6-7-19-4/h5,8,10-11,16H,6-7,9H2,1-4H3/t11-/m0/s1
InChIKeyOYGPVUPVOKKHBL-NSHDSACASA-N
XLogP3.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine (CID 97230671) is (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine is COCCn1nc(C)c(CN[C@@H](C)c2ccsc2)c1C.
What is the InChIKey of (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine?
The InChIKey is OYGPVUPVOKKHBL-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11(14-5-8-20-10-14)16-9-15-12(2)17-18(13(15)3)6-7-19-4/h5,8,10-11,16H,6-7,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine?
(1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine has a molecular weight of 293.44 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 97230671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).