(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

C21H21N3O3S — CID 124869695

IUPAC(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N([C@@H](C)C(=O)N[C@H](C)c2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H21N3O3S/c1-12(20-23-15-8-4-7-11-18(15)28-20)22-19(25)13(2)24-16-9-5-6-10-17(16)27-14(3)21(24)26/h4-14H,1-3H3,(H,22,25)/t12-,13+,14+/m1/s1
InChIKeyYEDRQXILIRWZMU-RDBSUJKOSA-N
MW395.48 g/mol
LogP3.68
Rot. Bonds4

About (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide

(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 124869695) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID124869695
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESC[C@@H]1Oc2ccccc2N([C@@H](C)C(=O)N[C@H](C)c2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H21N3O3S/c1-12(20-23-15-8-4-7-11-18(15)28-20)22-19(25)13(2)24-16-9-5-6-10-17(16)27-14(3)21(24)26/h4-14H,1-3H3,(H,22,25)/t12-,13+,14+/m1/s1
InChIKeyYEDRQXILIRWZMU-RDBSUJKOSA-N
XLogP3.68
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutanamide
CID 18664320
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)propanamide
CID 23409620
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-(dimethylamino)acetamide
CID 51592458
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 112806734
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)-2-methylpropanamide
CID 46957176
N-[1-(1,3-benzothiazol-2-yl)ethyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
CID 46956995
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
(3R)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41102791
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylpropanamide
CID 43231791

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 124869695) is (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is C[C@@H]1Oc2ccccc2N([C@@H](C)C(=O)N[C@H](C)c2nc3ccccc3s2)C1=O.
What is the InChIKey of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is YEDRQXILIRWZMU-RDBSUJKOSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12(20-23-15-8-4-7-11-18(15)28-20)22-19(25)13(2)24-16-9-5-6-10-17(16)27-14(3)21(24)26/h4-14H,1-3H3,(H,22,25)/t12-,13+,14+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide?
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 124869695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).