(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18N4O4S — CID 8946986

IUPAC(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccsc3)no2)c2ccccc2O1
InChIInChI=1S/C19H18N4O4S/c1-20-19(25)15-10-23(13-4-2-3-5-14(13)26-15)17(24)7-6-16-21-18(22-27-16)12-8-9-28-11-12/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyLQEQFTHZJDYENC-HNNXBMFYSA-N
MW398.44 g/mol
LogP2.27
Rot. Bonds5

About (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946986) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946986
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccsc3)no2)c2ccccc2O1
InChIInChI=1S/C19H18N4O4S/c1-20-19(25)15-10-23(13-4-2-3-5-14(13)26-15)17(24)7-6-16-21-18(22-27-16)12-8-9-28-11-12/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,20,25)/t15-/m0/s1
InChIKeyLQEQFTHZJDYENC-HNNXBMFYSA-N
XLogP2.27
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-methyl-4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946745
N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616489
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967681
1-(2-ethylmorpholin-4-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51077010
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 41250822
1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 94051397
1-thiomorpholin-4-yl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 56813515
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2S)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholine-2-carboxylic acid
CID 129467091
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
1-(2-methylpiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 24537574
1-(3-hydroxypiperidin-1-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110882018

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946986) is (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCc2nc(-c3ccsc3)no2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is LQEQFTHZJDYENC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-20-19(25)15-10-23(13-4-2-3-5-14(13)26-15)17(24)7-6-16-21-18(22-27-16)12-8-9-28-11-12/h2-5,8-9,11,15H,6-7,10H2,1H3,(H,20,25)/t15-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).