2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol

C18H22N4OS — CID 46991263

IUPAC2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccccn1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-5-3-4-9-19-14)12-16-6-7-18(24-16)17-8-10-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
InChIKeyIKPLIUNWPGWJRV-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.31
Rot. Bonds8

About 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol

2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol (PubChem CID 46991263) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol
PubChem CID46991263
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol
SMILESCCC(CO)N(Cc1ccccn1)Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-5-3-4-9-19-14)12-16-6-7-18(24-16)17-8-10-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21)
InChIKeyIKPLIUNWPGWJRV-UHFFFAOYSA-N
XLogP3.31
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol?
The IUPAC name of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol (CID 46991263) is 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol.
What is the SMILES notation for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol?
The canonical SMILES for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol is CCC(CO)N(Cc1ccccn1)Cc1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol?
The InChIKey is IKPLIUNWPGWJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-2-15(13-23)22(11-14-5-3-4-9-19-14)12-16-6-7-18(24-16)17-8-10-20-21-17/h3-10,15,23H,2,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol?
2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol has a molecular weight of 342.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl-(pyridin-2-ylmethyl)amino]butan-1-ol is sourced from PubChem (CID 46991263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).