(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

C15H17N5OS — CID 95978871

IUPAC(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESc1ccc2sc(CN3CCO[C@@H](Cn4cncn4)C3)nc2c1
InChIInChI=1S/C15H17N5OS/c1-2-4-14-13(3-1)18-15(22-14)9-19-5-6-21-12(7-19)8-20-11-16-10-17-20/h1-4,10-12H,5-9H2/t12-/m1/s1
InChIKeyCAUAXUIAAQGOKR-GFCCVEGCSA-N
MW315.40 g/mol
LogP1.79
Rot. Bonds4

About (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine

(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (PubChem CID 95978871) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.

Molecular Properties

Compound Name(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
PubChem CID95978871
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC Name(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
SMILESc1ccc2sc(CN3CCO[C@@H](Cn4cncn4)C3)nc2c1
InChIInChI=1S/C15H17N5OS/c1-2-4-14-13(3-1)18-15(22-14)9-19-5-6-21-12(7-19)8-20-11-16-10-17-20/h1-4,10-12H,5-9H2/t12-/m1/s1
InChIKeyCAUAXUIAAQGOKR-GFCCVEGCSA-N
XLogP1.79
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 154748031
(2R)-4-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 96500484
(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95348630
2-[3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347991
2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347992
(2S)-2-phenyl-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610148
2-phenyl-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56780681
(2S)-4-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978882
4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 56802768
4-[(1-methylimidazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 75369872
(2R)-4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95346647
(2R)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95350971

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The IUPAC name of (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine (CID 95978871) is (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine.
What is the SMILES notation for (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The canonical SMILES for (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is c1ccc2sc(CN3CCO[C@@H](Cn4cncn4)C3)nc2c1.
What is the InChIKey of (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
The InChIKey is CAUAXUIAAQGOKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-2-4-14-13(3-1)18-15(22-14)9-19-5-6-21-12(7-19)8-20-11-16-10-17-20/h1-4,10-12H,5-9H2/t12-/m1/s1.
What are the key properties of (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine?
(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine has a molecular weight of 315.40 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine is sourced from PubChem (CID 95978871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).