[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C22H32N4O3S — CID 70840877

IUPAC[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CC3(C)OCN=C(N[C@H]4C[C@@H]5CC[C@H]4C5)S3)CC2)no1
InChIInChI=1S/C22H32N4O3S/c1-14-9-19(25-29-14)20(27)26-7-5-15(6-8-26)12-22(2)28-13-23-21(30-22)24-18-11-16-3-4-17(18)10-16/h9,15-18H,3-8,10-13H2,1-2H3,(H,23,24)/t16-,17+,18+,22?/m1/s1
InChIKeyZWOWEURAKCKLLY-FHSMGZOOSA-N
MW432.59 g/mol
LogP3.80
Rot. Bonds4

About [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 70840877) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID70840877
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(CC3(C)OCN=C(N[C@H]4C[C@@H]5CC[C@H]4C5)S3)CC2)no1
InChIInChI=1S/C22H32N4O3S/c1-14-9-19(25-29-14)20(27)26-7-5-15(6-8-26)12-22(2)28-13-23-21(30-22)24-18-11-16-3-4-17(18)10-16/h9,15-18H,3-8,10-13H2,1-2H3,(H,23,24)/t16-,17+,18+,22?/m1/s1
InChIKeyZWOWEURAKCKLLY-FHSMGZOOSA-N
XLogP3.80
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 70840877) is [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(CC3(C)OCN=C(N[C@H]4C[C@@H]5CC[C@H]4C5)S3)CC2)no1.
What is the InChIKey of [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is ZWOWEURAKCKLLY-FHSMGZOOSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-14-9-19(25-29-14)20(27)26-7-5-15(6-8-26)12-22(2)28-13-23-21(30-22)24-18-11-16-3-4-17(18)10-16/h9,15-18H,3-8,10-13H2,1-2H3,(H,23,24)/t16-,17+,18+,22?/m1/s1.
What are the key properties of [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 432.59 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-methyl-6H-1,3,5-oxathiazin-2-yl]methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 70840877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).