4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide

C16H25N3O2S — CID 99696424

IUPAC4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide
SMILESC[C@@H]1CCc2nc(CNCC3(C(N)=O)CCOCC3)sc2C1
InChIInChI=1S/C16H25N3O2S/c1-11-2-3-12-13(8-11)22-14(19-12)9-18-10-16(15(17)20)4-6-21-7-5-16/h11,18H,2-10H2,1H3,(H2,17,20)/t11-/m1/s1
InChIKeyZPMQMTVCTSXGJD-LLVKDONJSA-N
MW323.46 g/mol
LogP1.64
Rot. Bonds5

About 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide

4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide (PubChem CID 99696424) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide
PubChem CID99696424
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide
SMILESC[C@@H]1CCc2nc(CNCC3(C(N)=O)CCOCC3)sc2C1
InChIInChI=1S/C16H25N3O2S/c1-11-2-3-12-13(8-11)22-14(19-12)9-18-10-16(15(17)20)4-6-21-7-5-16/h11,18H,2-10H2,1H3,(H2,17,20)/t11-/m1/s1
InChIKeyZPMQMTVCTSXGJD-LLVKDONJSA-N
XLogP1.64
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide (CID 99696424) is 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide is C[C@@H]1CCc2nc(CNCC3(C(N)=O)CCOCC3)sc2C1.
What is the InChIKey of 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide?
The InChIKey is ZPMQMTVCTSXGJD-LLVKDONJSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-11-2-3-12-13(8-11)22-14(19-12)9-18-10-16(15(17)20)4-6-21-7-5-16/h11,18H,2-10H2,1H3,(H2,17,20)/t11-/m1/s1.
What are the key properties of 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide?
4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide has a molecular weight of 323.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 99696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).