1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine

C18H21N3OS2 — CID 46987639

IUPAC1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1cc(-c2ccc(CN(Cc3ccsc3)CC3CCCO3)s2)[nH]n1
InChIInChI=1S/C18H21N3OS2/c1-2-15(22-8-1)11-21(10-14-6-9-23-13-14)12-16-3-4-18(24-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20)
InChIKeyCCGALSLWGQYSPK-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.38
Rot. Bonds7

About 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine

1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine (PubChem CID 46987639) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine
PubChem CID46987639
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine
SMILESc1cc(-c2ccc(CN(Cc3ccsc3)CC3CCCO3)s2)[nH]n1
InChIInChI=1S/C18H21N3OS2/c1-2-15(22-8-1)11-21(10-14-6-9-23-13-14)12-16-3-4-18(24-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20)
InChIKeyCCGALSLWGQYSPK-UHFFFAOYSA-N
XLogP4.38
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine?
The IUPAC name of 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine (CID 46987639) is 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine?
The canonical SMILES for 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine is c1cc(-c2ccc(CN(Cc3ccsc3)CC3CCCO3)s2)[nH]n1.
What is the InChIKey of 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine?
The InChIKey is CCGALSLWGQYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-2-15(22-8-1)11-21(10-14-6-9-23-13-14)12-16-3-4-18(24-16)17-5-7-19-20-17/h3-7,9,13,15H,1-2,8,10-12H2,(H,19,20).
What are the key properties of 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine?
1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine has a molecular weight of 359.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-yl)-N-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-N-(thiophen-3-ylmethyl)methanamine is sourced from PubChem (CID 46987639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).