2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H27N3OS — CID 104961167

IUPAC2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(N3C[C@@H](C)O[C@@H](C)C3)sc21
InChIInChI=1S/C16H27N3OS/c1-4-8-17-13-6-5-7-14-15(13)21-16(18-14)19-9-11(2)20-12(3)10-19/h11-13,17H,4-10H2,1-3H3/t11-,12+,13?
InChIKeyBVRKCQPNZAOSKB-FUNVUKJBSA-N
MW309.48 g/mol
LogP3.13
Rot. Bonds4

About 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 104961167) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID104961167
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(N3C[C@@H](C)O[C@@H](C)C3)sc21
InChIInChI=1S/C16H27N3OS/c1-4-8-17-13-6-5-7-14-15(13)21-16(18-14)19-9-11(2)20-12(3)10-19/h11-13,17H,4-10H2,1-3H3/t11-,12+,13?
InChIKeyBVRKCQPNZAOSKB-FUNVUKJBSA-N
XLogP3.13
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 104961167) is 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCNC1CCCc2nc(N3C[C@@H](C)O[C@@H](C)C3)sc21.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is BVRKCQPNZAOSKB-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-4-8-17-13-6-5-7-14-15(13)21-16(18-14)19-9-11(2)20-12(3)10-19/h11-13,17H,4-10H2,1-3H3/t11-,12+,13?.
What are the key properties of 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 309.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 104961167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).