(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide

C15H17ClN4O2S — CID 120935514

IUPAC(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C15H17ClN4O2S/c1-9-13(17-5-6-22-9)14(21)18-15-20-19-12(23-15)8-10-3-2-4-11(16)7-10/h2-4,7,9,13,17H,5-6,8H2,1H3,(H,18,20,21)/t9-,13+/m1/s1
InChIKeyASYOCRPHFBKWEZ-RNCFNFMXSA-N
MW352.85 g/mol
LogP2.10
Rot. Bonds4

About (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide

(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide (PubChem CID 120935514) has the molecular formula C15H17ClN4O2S and a molecular weight of 352.85 g/mol. Its IUPAC name is (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide
PubChem CID120935514
Molecular FormulaC15H17ClN4O2S
Molecular Weight352.85 g/mol
Exact Mass352.08
IUPAC Name(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C15H17ClN4O2S/c1-9-13(17-5-6-22-9)14(21)18-15-20-19-12(23-15)8-10-3-2-4-11(16)7-10/h2-4,7,9,13,17H,5-6,8H2,1H3,(H,18,20,21)/t9-,13+/m1/s1
InChIKeyASYOCRPHFBKWEZ-RNCFNFMXSA-N
XLogP2.10
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 119807010
(2R,3S)-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]morpholine-3-carboxamide
CID 120917902
2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide;hydrochloride
CID 119336923
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-(oxolan-3-yl)acetamide
CID 71993973
(2R,3S)-2-methyl-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 120920488
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 119336943
9-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991215
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763771
(2R,3S)-2-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine-3-carboxamide;hydrochloride
CID 120921499
(2R,3S)-2-methyl-N-(5-phenyl-1,3-thiazol-2-yl)morpholine-3-carboxamide
CID 120923900
(2R,3S)-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]morpholine-3-carboxamide
CID 120936771
(2R,3S)-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]morpholine-3-carboxamide
CID 120928654

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide?
The IUPAC name of (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide (CID 120935514) is (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide is C[C@H]1OCCN[C@@H]1C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide?
The InChIKey is ASYOCRPHFBKWEZ-RNCFNFMXSA-N. The full InChI is InChI=1S/C15H17ClN4O2S/c1-9-13(17-5-6-22-9)14(21)18-15-20-19-12(23-15)8-10-3-2-4-11(16)7-10/h2-4,7,9,13,17H,5-6,8H2,1H3,(H,18,20,21)/t9-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide?
(2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide has a molecular weight of 352.85 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylmorpholine-3-carboxamide is sourced from PubChem (CID 120935514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).