1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

C15H21ClN2OS — CID 105170766

IUPAC1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccncc1Cl)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H21ClN2OS/c1-17-14(12-2-5-18-9-13(12)16)11-3-6-19-15(8-11)4-7-20-10-15/h2,5,9,11,14,17H,3-4,6-8,10H2,1H3
InChIKeySQQXAGXJLWIZSO-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine

1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (PubChem CID 105170766) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
PubChem CID105170766
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC Name1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
SMILESCNC(c1ccncc1Cl)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H21ClN2OS/c1-17-14(12-2-5-18-9-13(12)16)11-3-6-19-15(8-11)4-7-20-10-15/h2,5,9,11,14,17H,3-4,6-8,10H2,1H3
InChIKeySQQXAGXJLWIZSO-UHFFFAOYSA-N
XLogP3.30
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-pyridinyl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 105170874
[(3-chloro-4-pyridinyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105326042
1-(3-chloro-4-fluorophenyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79909488
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017725
1-(2-chlorofuran-3-yl)-N-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 106692730
[(3-chloro-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323264
N-[(2-chlorophenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methyl]ethanamine
CID 79908708
N-[(3-chloro-4-pyridinyl)-(5-oxaspiro[3.5]nonan-8-yl)methyl]propan-1-amine
CID 105166315
1-(5-bromothiophen-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914771
N-methyl-1-(3-methylphenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 79914625
N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-pyridin-4-ylpropan-1-amine
CID 105170669
1-(5-ethylfuran-2-yl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine
CID 105017869

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine (CID 105170766) is 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is CNC(c1ccncc1Cl)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
The InChIKey is SQQXAGXJLWIZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-17-14(12-2-5-18-9-13(12)16)11-3-6-19-15(8-11)4-7-20-10-15/h2,5,9,11,14,17H,3-4,6-8,10H2,1H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine?
1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine has a molecular weight of 312.87 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-N-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanamine is sourced from PubChem (CID 105170766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).