(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride

C18H20ClN3O3S — CID 120920446

IUPAC(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1.Cl
InChIInChI=1S/C18H19N3O3S.ClH/c1-11-16(19-8-9-23-11)17(22)20-10-12-6-7-14(24-12)18-21-13-4-2-3-5-15(13)25-18;/h2-7,11,16,19H,8-10H2,1H3,(H,20,22);1H/t11-,16+;/m1./s1
InChIKeyGXMVOTDNFIZADN-VAGBGMFXSA-N
MW393.90 g/mol
LogP2.97
Rot. Bonds4

About (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride

(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride (PubChem CID 120920446) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
PubChem CID120920446
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Name(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1.Cl
InChIInChI=1S/C18H19N3O3S.ClH/c1-11-16(19-8-9-23-11)17(22)20-10-12-6-7-14(24-12)18-21-13-4-2-3-5-15(13)25-18;/h2-7,11,16,19H,8-10H2,1H3,(H,20,22);1H/t11-,16+;/m1./s1
InChIKeyGXMVOTDNFIZADN-VAGBGMFXSA-N
XLogP2.97
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-N-(1,3-benzothiazol-2-yl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917220
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
(4S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 97084511
(2R,3S)-N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120920236
(2R,3S)-N-benzyl-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120916874
(2S,5R)-5-(aminomethyl)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120785081
(2R,3S)-2-methyl-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]morpholine-3-carboxamide
CID 120936771
(2S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25417264
3-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119698056
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120619297
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
tert-butyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 52545787

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The IUPAC name of (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride (CID 120920446) is (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride.
What is the SMILES notation for (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The canonical SMILES for (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride is C[C@H]1OCCN[C@@H]1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1.Cl.
What is the InChIKey of (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
The InChIKey is GXMVOTDNFIZADN-VAGBGMFXSA-N. The full InChI is InChI=1S/C18H19N3O3S.ClH/c1-11-16(19-8-9-23-11)17(22)20-10-12-6-7-14(24-12)18-21-13-4-2-3-5-15(13)25-18;/h2-7,11,16,19H,8-10H2,1H3,(H,20,22);1H/t11-,16+;/m1./s1.
What are the key properties of (2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride?
(2R,3S)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride has a molecular weight of 393.90 g/mol, XLogP of 2.97, 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-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylmorpholine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120920446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).