N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

C17H25N3OS — CID 75468416

IUPACN-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(NC(=O)N1CCSC2(CCCCC2)C1)c1cccnc1
InChIInChI=1S/C17H25N3OS/c1-14(15-6-5-9-18-12-15)19-16(21)20-10-11-22-17(13-20)7-3-2-4-8-17/h5-6,9,12,14H,2-4,7-8,10-11,13H2,1H3,(H,19,21)
InChIKeyBSQPFXHSDRRREJ-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.60
Rot. Bonds2

About N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 75468416) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID75468416
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC NameN-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC(NC(=O)N1CCSC2(CCCCC2)C1)c1cccnc1
InChIInChI=1S/C17H25N3OS/c1-14(15-6-5-9-18-12-15)19-16(21)20-10-11-22-17(13-20)7-3-2-4-8-17/h5-6,9,12,14H,2-4,7-8,10-11,13H2,1H3,(H,19,21)
InChIKeyBSQPFXHSDRRREJ-UHFFFAOYSA-N
XLogP3.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-pyridin-3-ylethyl)morpholine-4-carboxamide
CID 115576612
2-(1-aminocyclohexyl)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404106
N-[(1S)-2-methyl-1-pyridin-3-ylpropyl]azocane-1-carboxamide
CID 125442514
1-[2-oxo-2-(1-pyridin-3-ylethylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529002
1-[2-oxo-2-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]cyclohexane-1-carboxylic acid
CID 78980760
2-(1-aminocyclobutyl)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81405144
2-[1-(aminomethyl)cyclohexyl]-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 104678520
N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-2-azaspiro[4.6]undecane-2-carboxamide
CID 126427038
1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095230
1-piperidin-1-yl-2-(1-pyridin-3-ylethylamino)propan-1-one
CID 43396360
2-[1-[2-oxo-2-[[(1S)-1-pyridin-3-ylethyl]amino]ethyl]cyclopentyl]acetic acid
CID 81392956
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611

Frequently Asked Questions

What is the IUPAC name of N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 75468416) is N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is CC(NC(=O)N1CCSC2(CCCCC2)C1)c1cccnc1.
What is the InChIKey of N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is BSQPFXHSDRRREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-14(15-6-5-9-18-12-15)19-16(21)20-10-11-22-17(13-20)7-3-2-4-8-17/h5-6,9,12,14H,2-4,7-8,10-11,13H2,1H3,(H,19,21).
What are the key properties of N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyridin-3-ylethyl)-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 75468416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).