(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide

C20H19N3O5S2 — CID 95368626

IUPAC(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3COCC(=O)N3Cc3ccccc3)sc2c1
InChIInChI=1S/C20H19N3O5S2/c1-30(26,27)14-7-8-15-17(9-14)29-20(21-15)22-19(25)16-11-28-12-18(24)23(16)10-13-5-3-2-4-6-13/h2-9,16H,10-12H2,1H3,(H,21,22,25)/t16-/m1/s1
InChIKeySQNYCERODFBGSY-MRXNPFEDSA-N
MW445.52 g/mol
LogP2.07
Rot. Bonds5

About (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide

(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide (PubChem CID 95368626) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide.

Molecular Properties

Compound Name(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide
PubChem CID95368626
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3COCC(=O)N3Cc3ccccc3)sc2c1
InChIInChI=1S/C20H19N3O5S2/c1-30(26,27)14-7-8-15-17(9-14)29-20(21-15)22-19(25)16-11-28-12-18(24)23(16)10-13-5-3-2-4-6-13/h2-9,16H,10-12H2,1H3,(H,21,22,25)/t16-/m1/s1
InChIKeySQNYCERODFBGSY-MRXNPFEDSA-N
XLogP2.07
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-N-(1,3-benzothiazol-2-yl)-4-benzyl-5-oxomorpholine-3-carboxamide
CID 95368623
(3S)-4-benzyl-N-(3-tert-butyl-1,2-oxazol-5-yl)-5-oxomorpholine-3-carboxamide
CID 95985527
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
(3R)-4-benzyl-N-(3-methyl-2-pyridinyl)-5-oxomorpholine-3-carboxamide
CID 95985544
1-[(2-methoxyphenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42653679
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 1370678
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26687760

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide?
The IUPAC name of (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide (CID 95368626) is (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide.
What is the SMILES notation for (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide?
The canonical SMILES for (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3COCC(=O)N3Cc3ccccc3)sc2c1.
What is the InChIKey of (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide?
The InChIKey is SQNYCERODFBGSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-30(26,27)14-7-8-15-17(9-14)29-20(21-15)22-19(25)16-11-28-12-18(24)23(16)10-13-5-3-2-4-6-13/h2-9,16H,10-12H2,1H3,(H,21,22,25)/t16-/m1/s1.
What are the key properties of (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide?
(3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxomorpholine-3-carboxamide is sourced from PubChem (CID 95368626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).