3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

C21H27N5OS — CID 16677794

IUPAC3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESc1cncc(CN(CCCN2CCOCC2)Cc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C21H27N5OS/c1-4-18(14-22-6-1)16-26(8-3-7-25-9-11-27-12-10-25)17-19-15-23-24-21(19)20-5-2-13-28-20/h1-2,4-6,13-15H,3,7-12,16-17H2,(H,23,24)
InChIKeyKRTNWFDTWWMITH-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.26
Rot. Bonds9

About 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine

3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (PubChem CID 16677794) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
PubChem CID16677794
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
SMILESc1cncc(CN(CCCN2CCOCC2)Cc2cn[nH]c2-c2cccs2)c1
InChIInChI=1S/C21H27N5OS/c1-4-18(14-22-6-1)16-26(8-3-7-25-9-11-27-12-10-25)17-19-15-23-24-21(19)20-5-2-13-28-20/h1-2,4-6,13-15H,3,7-12,16-17H2,(H,23,24)
InChIKeyKRTNWFDTWWMITH-UHFFFAOYSA-N
XLogP3.26
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine (CID 16677794) is 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is c1cncc(CN(CCCN2CCOCC2)Cc2cn[nH]c2-c2cccs2)c1.
What is the InChIKey of 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is KRTNWFDTWWMITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-4-18(14-22-6-1)16-26(8-3-7-25-9-11-27-12-10-25)17-19-15-23-24-21(19)20-5-2-13-28-20/h1-2,4-6,13-15H,3,7-12,16-17H2,(H,23,24).
What are the key properties of 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine?
3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 397.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-N-(pyridin-3-ylmethyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 16677794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).