trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H33N5O3S — CID 126761267

IUPACtrans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESC/N=C(/C(O)N(C)Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1
InChIInChI=1S/C22H33N5O3S/c1-23-20(27-9-11-30-12-10-27)21(29)26(2)14-15-7-8-17-19(13-15)31-22(25-17)24-16-5-3-4-6-18(16)28/h7-8,13,16,18,21,28-29H,3-6,9-12,14H2,1-2H3,(H,24,25)/b23-20-/t16-,18-,21?/m1/s1
InChIKeyVNGZXZLTFYLNPA-OQOUBPCUSA-N
MW447.61 g/mol
LogP2.12
Rot. Bonds6

About trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 126761267) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID126761267
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Nametrans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESC/N=C(/C(O)N(C)Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1
InChIInChI=1S/C22H33N5O3S/c1-23-20(27-9-11-30-12-10-27)21(29)26(2)14-15-7-8-17-19(13-15)31-22(25-17)24-16-5-3-4-6-18(16)28/h7-8,13,16,18,21,28-29H,3-6,9-12,14H2,1-2H3,(H,24,25)/b23-20-/t16-,18-,21?/m1/s1
InChIKeyVNGZXZLTFYLNPA-OQOUBPCUSA-N
XLogP2.12
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 126761267) is trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is C/N=C(/C(O)N(C)Cc1ccc2nc(N[C@@H]3CCCC[C@H]3O)sc2c1)N1CCOCC1.
What is the InChIKey of trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VNGZXZLTFYLNPA-OQOUBPCUSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-23-20(27-9-11-30-12-10-27)21(29)26(2)14-15-7-8-17-19(13-15)31-22(25-17)24-16-5-3-4-6-18(16)28/h7-8,13,16,18,21,28-29H,3-6,9-12,14H2,1-2H3,(H,24,25)/b23-20-/t16-,18-,21?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 447.61 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[6-[[(1-hydroxy-2-methylimino-2-morpholin-4-ylethyl)-methylamino]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 126761267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).