(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C22H25N3O4S — CID 25362820

IUPAC(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc2C1
InChIInChI=1S/C22H25N3O4S/c1-13-7-8-18-15(11-13)12-19(30-18)21(27)24-23-20(26)9-10-25-16-5-3-4-6-17(16)29-14(2)22(25)28/h3-6,12-14H,7-11H2,1-2H3,(H,23,26)(H,24,27)/t13-,14-/m1/s1
InChIKeyYMRGHLFNQMFQEU-ZIAGYGMSSA-N
MW427.53 g/mol
LogP2.84
Rot. Bonds4

About (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 25362820) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID25362820
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@@H]1CCc2sc(C(=O)NNC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc2C1
InChIInChI=1S/C22H25N3O4S/c1-13-7-8-18-15(11-13)12-19(30-18)21(27)24-23-20(26)9-10-25-16-5-3-4-6-17(16)29-14(2)22(25)28/h3-6,12-14H,7-11H2,1-2H3,(H,23,26)(H,24,27)/t13-,14-/m1/s1
InChIKeyYMRGHLFNQMFQEU-ZIAGYGMSSA-N
XLogP2.84
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

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Related Compounds

5-methyl-N'-[2-(2-oxo-1-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 51176837
4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657520
N'-[2-(1-adamantyl)acetyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanehydrazide
CID 55451448
(5R)-5-methyl-N'-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9152931
4-bromo-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 55452688
N-[4-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 42917643
2-methyl-N-[2-[2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]benzamide
CID 55348325
3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(3R)-6-oxopiperidin-3-yl]propanamide
CID 95596856
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
(5S)-N'-[3-(2,3-dimethoxyphenyl)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9429006
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N'-[2-(trifluoromethyl)phenyl]propanehydrazide
CID 55450565
(5R)-N'-[2-(4-ethoxyphenyl)sulfanylacetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9428996

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 25362820) is (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@@H]1CCc2sc(C(=O)NNC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cc2C1.
What is the InChIKey of (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is YMRGHLFNQMFQEU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-13-7-8-18-15(11-13)12-19(30-18)21(27)24-23-20(26)9-10-25-16-5-3-4-6-17(16)29-14(2)22(25)28/h3-6,12-14H,7-11H2,1-2H3,(H,23,26)(H,24,27)/t13-,14-/m1/s1.
What are the key properties of (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 427.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 25362820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).