3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane

C17H24N4S — CID 56903560

IUPAC3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESc1cc(-c2ccc(CN3CCC4(CCNCC4)CC3)s2)[nH]n1
InChIInChI=1S/C17H24N4S/c1-2-16(15-3-8-19-20-15)22-14(1)13-21-11-6-17(7-12-21)4-9-18-10-5-17/h1-3,8,18H,4-7,9-13H2,(H,19,20)
InChIKeyRNDWAERWYSRTDM-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.10
Rot. Bonds3

About 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane

3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 56903560) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID56903560
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESc1cc(-c2ccc(CN3CCC4(CCNCC4)CC3)s2)[nH]n1
InChIInChI=1S/C17H24N4S/c1-2-16(15-3-8-19-20-15)22-14(1)13-21-11-6-17(7-12-21)4-9-18-10-5-17/h1-3,8,18H,4-7,9-13H2,(H,19,20)
InChIKeyRNDWAERWYSRTDM-UHFFFAOYSA-N
XLogP3.10
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane (CID 56903560) is 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane is c1cc(-c2ccc(CN3CCC4(CCNCC4)CC3)s2)[nH]n1.
What is the InChIKey of 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is RNDWAERWYSRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-2-16(15-3-8-19-20-15)22-14(1)13-21-11-6-17(7-12-21)4-9-18-10-5-17/h1-3,8,18H,4-7,9-13H2,(H,19,20).
What are the key properties of 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane?
3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 316.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 56903560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).