N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H21N3O4S — CID 46616489

IUPACN-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CCCNC(=O)c2ccsc2)c2ccccc2O1
InChIInChI=1S/C19H21N3O4S/c1-20-19(25)16-11-22(14-5-2-3-6-15(14)26-16)17(23)7-4-9-21-18(24)13-8-10-27-12-13/h2-3,5-6,8,10,12,16H,4,7,9,11H2,1H3,(H,20,25)(H,21,24)
InChIKeyJTFIJTJTFFTGJP-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.80
Rot. Bonds6

About N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 46616489) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID46616489
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)C1CN(C(=O)CCCNC(=O)c2ccsc2)c2ccccc2O1
InChIInChI=1S/C19H21N3O4S/c1-20-19(25)16-11-22(14-5-2-3-6-15(14)26-16)17(23)7-4-9-21-18(24)13-8-10-27-12-13/h2-3,5-6,8,10,12,16H,4,7,9,11H2,1H3,(H,20,25)(H,21,24)
InChIKeyJTFIJTJTFFTGJP-UHFFFAOYSA-N
XLogP1.80
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[3-[(2-chlorobenzoyl)amino]propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945451
(2S)-4-(2-benzamidoacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945193
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(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
tert-butyl N-[3-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-3-oxopropyl]carbamate
CID 8947217
(2S)-4-[4-(4-methoxyphenoxy)butanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946726
(2S)-4-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947227
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2R)-4-[3-(benzenesulfonyl)propanoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945665
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2R)-4-(2-cyclopentylacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945354

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 46616489) is N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)C1CN(C(=O)CCCNC(=O)c2ccsc2)c2ccccc2O1.
What is the InChIKey of N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JTFIJTJTFFTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-20-19(25)16-11-22(14-5-2-3-6-15(14)26-16)17(23)7-4-9-21-18(24)13-8-10-27-12-13/h2-3,5-6,8,10,12,16H,4,7,9,11H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(thiophene-3-carbonylamino)butanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46616489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).