6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine

C14H25N3OS — CID 24869862

IUPAC6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine
SMILESNC1NC2CCC(C3NC4CCCCC4O3)CC2S1
InChIInChI=1S/C14H25N3OS/c15-14-17-10-6-5-8(7-12(10)19-14)13-16-9-3-1-2-4-11(9)18-13/h8-14,16-17H,1-7,15H2
InChIKeyXDVIOGOLRMQSOX-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.36
Rot. Bonds1

About 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine

6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine (PubChem CID 24869862) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine
PubChem CID24869862
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine
SMILESNC1NC2CCC(C3NC4CCCCC4O3)CC2S1
InChIInChI=1S/C14H25N3OS/c15-14-17-10-6-5-8(7-12(10)19-14)13-16-9-3-1-2-4-11(9)18-13/h8-14,16-17H,1-7,15H2
InChIKeyXDVIOGOLRMQSOX-UHFFFAOYSA-N
XLogP1.36
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine (CID 24869862) is 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine is NC1NC2CCC(C3NC4CCCCC4O3)CC2S1.
What is the InChIKey of 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine?
The InChIKey is XDVIOGOLRMQSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c15-14-17-10-6-5-8(7-12(10)19-14)13-16-9-3-1-2-4-11(9)18-13/h8-14,16-17H,1-7,15H2.
What are the key properties of 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine?
6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine has a molecular weight of 283.44 g/mol, XLogP of 1.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 24869862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).