3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol

C17H21N3OS2 — CID 46986408

IUPAC3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol
SMILESCc1ccc(CN(CCCO)Cc2ccc(-c3ccn[nH]3)s2)s1
InChIInChI=1S/C17H21N3OS2/c1-13-3-4-14(22-13)11-20(9-2-10-21)12-15-5-6-17(23-15)16-7-8-18-19-16/h3-8,21H,2,9-12H2,1H3,(H,18,19)
InChIKeyGKNOGUUKYPPELW-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.89
Rot. Bonds8

About 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol

3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol (PubChem CID 46986408) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol
PubChem CID46986408
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol
SMILESCc1ccc(CN(CCCO)Cc2ccc(-c3ccn[nH]3)s2)s1
InChIInChI=1S/C17H21N3OS2/c1-13-3-4-14(22-13)11-20(9-2-10-21)12-15-5-6-17(23-15)16-7-8-18-19-16/h3-8,21H,2,9-12H2,1H3,(H,18,19)
InChIKeyGKNOGUUKYPPELW-UHFFFAOYSA-N
XLogP3.89
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol (CID 46986408) is 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol is Cc1ccc(CN(CCCO)Cc2ccc(-c3ccn[nH]3)s2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol?
The InChIKey is GKNOGUUKYPPELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-13-3-4-14(22-13)11-20(9-2-10-21)12-15-5-6-17(23-15)16-7-8-18-19-16/h3-8,21H,2,9-12H2,1H3,(H,18,19).
What are the key properties of 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol?
3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol has a molecular weight of 347.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methyl-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]amino]propan-1-ol is sourced from PubChem (CID 46986408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).