(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C17H28N2O2S — CID 96572091

IUPAC(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(CCCN[C@@H]2CCOC3(CCOCC3)C2)sc1C
InChIInChI=1S/C17H28N2O2S/c1-13-14(2)22-16(19-13)4-3-8-18-15-5-9-21-17(12-15)6-10-20-11-7-17/h15,18H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyQXYBUQWIVASGIF-OAHLLOKOSA-N
MW324.49 g/mol
LogP3.01
Rot. Bonds5

About (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96572091) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96572091
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1nc(CCCN[C@@H]2CCOC3(CCOCC3)C2)sc1C
InChIInChI=1S/C17H28N2O2S/c1-13-14(2)22-16(19-13)4-3-8-18-15-5-9-21-17(12-15)6-10-20-11-7-17/h15,18H,3-12H2,1-2H3/t15-/m1/s1
InChIKeyQXYBUQWIVASGIF-OAHLLOKOSA-N
XLogP3.01
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96572658
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616
N-[3-(4-chlorophenyl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 154794434
N-(4-methoxybutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79894953
(4R)-N-(4-phenylbutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578536
N-(3-methoxypropyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898117
5-(1,9-dioxaspiro[5.5]undecan-4-ylamino)pentanamide
CID 106237589
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
N-(2,6-dioxaspiro[4.5]decan-9-yl)-N',N'-dimethylbutane-1,4-diamine
CID 79895176
N-butyl-1-oxaspiro[5.5]undecan-4-amine
CID 79897622
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-N',N'-diethylethane-1,2-diamine
CID 79898387

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96572091) is (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1nc(CCCN[C@@H]2CCOC3(CCOCC3)C2)sc1C.
What is the InChIKey of (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is QXYBUQWIVASGIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13-14(2)22-16(19-13)4-3-8-18-15-5-9-21-17(12-15)6-10-20-11-7-17/h15,18H,3-12H2,1-2H3/t15-/m1/s1.
What are the key properties of (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 324.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96572091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).