(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

C17H25NO2S — CID 124627329

IUPAC(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@@]3(CCSC3)C2)ccc1C
InChIInChI=1S/C17H25NO2S/c1-13-3-4-14(9-16(13)19-2)11-18-15-5-7-20-17(10-15)6-8-21-12-17/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyIRJYECIYQZZNJS-WBVHZDCISA-N
MW307.46 g/mol
LogP3.15
Rot. Bonds4

About (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine

(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (PubChem CID 124627329) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.

Molecular Properties

Compound Name(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
PubChem CID124627329
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@@]3(CCSC3)C2)ccc1C
InChIInChI=1S/C17H25NO2S/c1-13-3-4-14(9-16(13)19-2)11-18-15-5-7-20-17(10-15)6-8-21-12-17/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyIRJYECIYQZZNJS-WBVHZDCISA-N
XLogP3.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxy-2-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79903734
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-[(1-methylcyclopropyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107166637
N-(4-chloro-3-methoxyphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107621556
N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81455044
1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 102560051
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
N-[(4-methoxyphenyl)methyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79898310
N-[(3-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894908
ethyl 4-[[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]methyl]-1,3-thiazole-5-carboxylate
CID 124886871
N-[(4-ethylcyclohexyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79895635

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The IUPAC name of (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine (CID 124627329) is (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine.
What is the SMILES notation for (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The canonical SMILES for (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is COc1cc(CN[C@@H]2CCO[C@@]3(CCSC3)C2)ccc1C.
What is the InChIKey of (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
The InChIKey is IRJYECIYQZZNJS-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-3-4-14(9-16(13)19-2)11-18-15-5-7-20-17(10-15)6-8-21-12-17/h3-4,9,15,18H,5-8,10-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine?
(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine has a molecular weight of 307.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine is sourced from PubChem (CID 124627329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).