N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C16H28N2OS — CID 103967899

IUPACN-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC1CCC2(CC1)CN=C(NCCOC1CCCC1)SC2
InChIInChI=1S/C16H28N2OS/c1-4-8-16(9-5-1)12-18-15(20-13-16)17-10-11-19-14-6-2-3-7-14/h14H,1-13H2,(H,17,18)
InChIKeyPPBQAQPTCUDJBO-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.59
Rot. Bonds4

About N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967899) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967899
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC NameN-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESC1CCC2(CC1)CN=C(NCCOC1CCCC1)SC2
InChIInChI=1S/C16H28N2OS/c1-4-8-16(9-5-1)12-18-15(20-13-16)17-10-11-19-14-6-2-3-7-14/h14H,1-13H2,(H,17,18)
InChIKeyPPBQAQPTCUDJBO-UHFFFAOYSA-N
XLogP3.59
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967901
N-[2-(2,2-difluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105916897
N-(2-methoxypropyl)-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 102699428
N-(2-methoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967543
N-(1-methoxypropan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967571
N-(oxolan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967640
N-[1-(oxolan-2-yl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967680
N-(oxan-2-ylmethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967784
N-[2-(oxolan-2-yl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967793
N-[2-(2-methoxyethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967803
N-[2-(3-methylbutoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967817
N-(2-butoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967818

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967899) is N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is C1CCC2(CC1)CN=C(NCCOC1CCCC1)SC2.
What is the InChIKey of N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is PPBQAQPTCUDJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-4-8-16(9-5-1)12-18-15(20-13-16)17-10-11-19-14-6-2-3-7-14/h14H,1-13H2,(H,17,18).
What are the key properties of N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 296.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopentyloxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).