[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C16H26N4O3S — CID 72912270

IUPAC[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@@H](CN2C[C@@H](C)O[C@@H](C)C2)[C@@H](CO)C1
InChIInChI=1S/C16H26N4O3S/c1-10-4-19(5-11(2)23-10)6-13-7-20(8-14(13)9-21)16(22)15-12(3)17-18-24-15/h10-11,13-14,21H,4-9H2,1-3H3/t10-,11+,13-,14-/m1/s1
InChIKeyVXQXTFCIHKVIEJ-ZMJPVWNMSA-N
MW354.48 g/mol
LogP0.64
Rot. Bonds4

About [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 72912270) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID72912270
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1C[C@@H](CN2C[C@@H](C)O[C@@H](C)C2)[C@@H](CO)C1
InChIInChI=1S/C16H26N4O3S/c1-10-4-19(5-11(2)23-10)6-13-7-20(8-14(13)9-21)16(22)15-12(3)17-18-24-15/h10-11,13-14,21H,4-9H2,1-3H3/t10-,11+,13-,14-/m1/s1
InChIKeyVXQXTFCIHKVIEJ-ZMJPVWNMSA-N
XLogP0.64
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 72912270) is [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1C[C@@H](CN2C[C@@H](C)O[C@@H](C)C2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is VXQXTFCIHKVIEJ-ZMJPVWNMSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-10-4-19(5-11(2)23-10)6-13-7-20(8-14(13)9-21)16(22)15-12(3)17-18-24-15/h10-11,13-14,21H,4-9H2,1-3H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 72912270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).