1-[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]-2-(tetrazol-1-yl)ethanone

C20H31N7O2S — CID 70840913

IUPAC1-[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]-2-(tetrazol-1-yl)ethanone
SMILESCC1(CC2CCN(C(=O)Cn3cnnn3)CC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1
InChIInChI=1S/C20H31N7O2S/c1-20(29-13-21-19(30-20)23-17-9-15-2-3-16(17)8-15)10-14-4-6-26(7-5-14)18(28)11-27-12-22-24-25-27/h12,14-17H,2-11,13H2,1H3,(H,21,23)/t15-,16+,17+,20?/m1/s1
InChIKeyHKZKDOLQJPWSKX-SDEQQZPTSA-N
MW433.58 g/mol
LogP1.87
Rot. Bonds5

About 1-[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]-2-(tetrazol-1-yl)ethanone

1-[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]-2-(tetrazol-1-yl)ethanone (PubChem CID 70840913) has the molecular formula C20H31N7O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-[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]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[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]-2-(tetrazol-1-yl)ethanone
PubChem CID70840913
Molecular FormulaC20H31N7O2S
Molecular Weight433.58 g/mol
Exact Mass433.23
IUPAC Name1-[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]-2-(tetrazol-1-yl)ethanone
SMILESCC1(CC2CCN(C(=O)Cn3cnnn3)CC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1
InChIInChI=1S/C20H31N7O2S/c1-20(29-13-21-19(30-20)23-17-9-15-2-3-16(17)8-15)10-14-4-6-26(7-5-14)18(28)11-27-12-22-24-25-27/h12,14-17H,2-11,13H2,1H3,(H,21,23)/t15-,16+,17+,20?/m1/s1
InChIKeyHKZKDOLQJPWSKX-SDEQQZPTSA-N
XLogP1.87
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[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]-2-(tetrazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[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]-2-(tetrazol-1-yl)ethanone (CID 70840913) is 1-[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]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[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]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[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]-2-(tetrazol-1-yl)ethanone is CC1(CC2CCN(C(=O)Cn3cnnn3)CC2)OCN=C(N[C@H]2C[C@@H]3CC[C@H]2C3)S1.
What is the InChIKey of 1-[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]-2-(tetrazol-1-yl)ethanone?
The InChIKey is HKZKDOLQJPWSKX-SDEQQZPTSA-N. The full InChI is InChI=1S/C20H31N7O2S/c1-20(29-13-21-19(30-20)23-17-9-15-2-3-16(17)8-15)10-14-4-6-26(7-5-14)18(28)11-27-12-22-24-25-27/h12,14-17H,2-11,13H2,1H3,(H,21,23)/t15-,16+,17+,20?/m1/s1.
What are the key properties of 1-[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]-2-(tetrazol-1-yl)ethanone?
1-[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]-2-(tetrazol-1-yl)ethanone has a molecular weight of 433.58 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 70840913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).