oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

C13H20N2OS — CID 55066568

IUPACoxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1nc2c(s1)CCCC2)C1CCOCC1
InChIInChI=1S/C13H20N2OS/c14-12(9-5-7-16-8-6-9)13-15-10-3-1-2-4-11(10)17-13/h9,12H,1-8,14H2
InChIKeyFXXDNNHAKAABRA-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.45
Rot. Bonds2

About oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine

oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (PubChem CID 55066568) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.

Molecular Properties

Compound Nameoxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
PubChem CID55066568
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Nameoxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
SMILESNC(c1nc2c(s1)CCCC2)C1CCOCC1
InChIInChI=1S/C13H20N2OS/c14-12(9-5-7-16-8-6-9)13-15-10-3-1-2-4-11(10)17-13/h9,12H,1-8,14H2
InChIKeyFXXDNNHAKAABRA-UHFFFAOYSA-N
XLogP2.45
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The IUPAC name of oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine (CID 55066568) is oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine.
What is the SMILES notation for oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The canonical SMILES for oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is NC(c1nc2c(s1)CCCC2)C1CCOCC1.
What is the InChIKey of oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
The InChIKey is FXXDNNHAKAABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c14-12(9-5-7-16-8-6-9)13-15-10-3-1-2-4-11(10)17-13/h9,12H,1-8,14H2.
What are the key properties of oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine?
oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine has a molecular weight of 252.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine is sourced from PubChem (CID 55066568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).