(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine

C15H24N2OS2 — CID 97336213

IUPAC(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)[C@H](NCCCSc2nccs2)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C15H24N2OS2/c1-15(2)12(11-5-3-8-18-13(11)15)16-6-4-9-19-14-17-7-10-20-14/h7,10-13,16H,3-6,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyVSZQJSXMWMNDNE-UPJWGTAASA-N
MW312.50 g/mol
LogP3.42
Rot. Bonds6

About (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine

(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 97336213) has the molecular formula C15H24N2OS2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID97336213
Molecular FormulaC15H24N2OS2
Molecular Weight312.50 g/mol
Exact Mass312.13
IUPAC Name(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)[C@H](NCCCSc2nccs2)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C15H24N2OS2/c1-15(2)12(11-5-3-8-18-13(11)15)16-6-4-9-19-14-17-7-10-20-14/h7,10-13,16H,3-6,8-9H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyVSZQJSXMWMNDNE-UPJWGTAASA-N
XLogP3.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8,8-dimethyl-N-(2-phenylsulfanylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864010
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N',N'-dimethylbutane-1,4-diamine
CID 64864993
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine
CID 115684406
7,7-dimethyl-N-(3-methylsulfanylpropyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863345
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
8,8-dimethyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 79352806
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylpyridin-3-amine
CID 79042063
N'-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylethane-1,2-diamine
CID 64865191
2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]-N-methylethanesulfonamide
CID 102676232
7,7-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864698
8,8-dimethyl-N-(2-phenylpropyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863032

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 97336213) is (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)[C@H](NCCCSc2nccs2)[C@H]2CCCO[C@@H]21.
What is the InChIKey of (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is VSZQJSXMWMNDNE-UPJWGTAASA-N. The full InChI is InChI=1S/C15H24N2OS2/c1-15(2)12(11-5-3-8-18-13(11)15)16-6-4-9-19-14-17-7-10-20-14/h7,10-13,16H,3-6,8-9H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine?
(1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 312.50 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-8,8-dimethyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 97336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).