(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine

C16H26N2O3S2 — CID 91798218

IUPAC(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine
SMILESCc1noc(C)c1CO[C@@H]1COCC[C@H]1NC1CSCCSC1
InChIInChI=1S/C16H26N2O3S2/c1-11-14(12(2)21-18-11)7-20-16-8-19-4-3-15(16)17-13-9-22-5-6-23-10-13/h13,15-17H,3-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyUBKAALLXYPLMKR-HZPDHXFCSA-N
MW358.53 g/mol
LogP2.40
Rot. Bonds5

About (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine

(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine (PubChem CID 91798218) has the molecular formula C16H26N2O3S2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine
PubChem CID91798218
Molecular FormulaC16H26N2O3S2
Molecular Weight358.53 g/mol
Exact Mass358.14
IUPAC Name(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine
SMILESCc1noc(C)c1CO[C@@H]1COCC[C@H]1NC1CSCCSC1
InChIInChI=1S/C16H26N2O3S2/c1-11-14(12(2)21-18-11)7-20-16-8-19-4-3-15(16)17-13-9-22-5-6-23-10-13/h13,15-17H,3-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyUBKAALLXYPLMKR-HZPDHXFCSA-N
XLogP2.40
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-2-(4-methylphenyl)acetamide
CID 91782854
4-(dimethylamino)-N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]benzamide
CID 91793714
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-1H-pyrazole-4-carboxamide
CID 91786762
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 91781380
6-amino-N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]pyridine-3-carboxamide
CID 91772240
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 91769285
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 91765324
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-2-oxo-1H-pyrazine-3-carboxamide
CID 91760778
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-5-propyl-1,2-oxazole-3-carboxamide
CID 91780446
N-[(3R,4S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-3-yl]-2-thiophen-3-ylacetamide
CID 91798363
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 91778333
N-[(3R,4S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 91783291

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine?
The IUPAC name of (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine (CID 91798218) is (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine.
What is the SMILES notation for (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine?
The canonical SMILES for (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine is Cc1noc(C)c1CO[C@@H]1COCC[C@H]1NC1CSCCSC1.
What is the InChIKey of (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine?
The InChIKey is UBKAALLXYPLMKR-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H26N2O3S2/c1-11-14(12(2)21-18-11)7-20-16-8-19-4-3-15(16)17-13-9-22-5-6-23-10-13/h13,15-17H,3-10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine?
(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine has a molecular weight of 358.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(1,4-dithiepan-6-yl)oxan-4-amine is sourced from PubChem (CID 91798218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).