N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine

C16H27N3OS — CID 79910305

IUPACN-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H27N3OS/c1-13(2)17-10-14-11-18-19(12-14)15-3-6-20-16(9-15)4-7-21-8-5-16/h11-13,15,17H,3-10H2,1-2H3
InChIKeyGVCIPTAXMLZKHV-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.00
Rot. Bonds4

About N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine

N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79910305) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79910305
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC NameN-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(C2CCOC3(CCSCC3)C2)c1
InChIInChI=1S/C16H27N3OS/c1-13(2)17-10-14-11-18-19(12-14)15-3-6-20-16(9-15)4-7-21-8-5-16/h11-13,15,17H,3-10H2,1-2H3
InChIKeyGVCIPTAXMLZKHV-UHFFFAOYSA-N
XLogP3.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79920806
N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919706
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-2-amine
CID 79919128
N-[[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919453
N-[[1-(oxolan-3-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 63564015
2-methoxy-N-[[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]ethanamine
CID 79910318
N-[[1-(1,9-dioxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]ethanamine
CID 79919582
1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]butan-2-amine
CID 79920068
4-iodo-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazole
CID 79911649
N-ethyl-1-[1-(1-oxaspiro[5.5]undecan-4-yl)pyrazol-4-yl]ethanamine
CID 79910321
N-[1-[1-(5-oxaspiro[3.5]nonan-8-yl)pyrazol-4-yl]ethyl]propan-1-amine
CID 79919225
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]cyclopropanamine
CID 79910310

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine (CID 79910305) is N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(C2CCOC3(CCSCC3)C2)c1.
What is the InChIKey of N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is GVCIPTAXMLZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-13(2)17-10-14-11-18-19(12-14)15-3-6-20-16(9-15)4-7-21-8-5-16/h11-13,15,17H,3-10H2,1-2H3.
What are the key properties of N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 309.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79910305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).