(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H20N4O3S2 — CID 9090710

IUPAC(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccsc4)no3)cc2C1
InChIInChI=1S/C19H20N4O3S2/c1-11-2-3-14-13(8-11)9-15(28-14)19(25)22-21-16(24)4-5-17-20-18(23-26-17)12-6-7-27-10-12/h6-7,9-11H,2-5,8H2,1H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyZUMVVFWCLRYNKP-NSHDSACASA-N
MW416.53 g/mol
LogP3.38
Rot. Bonds5

About (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 9090710) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID9090710
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccsc4)no3)cc2C1
InChIInChI=1S/C19H20N4O3S2/c1-11-2-3-14-13(8-11)9-15(28-14)19(25)22-21-16(24)4-5-17-20-18(23-26-17)12-6-7-27-10-12/h6-7,9-11H,2-5,8H2,1H3,(H,21,24)(H,22,25)/t11-/m0/s1
InChIKeyZUMVVFWCLRYNKP-NSHDSACASA-N
XLogP3.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N'-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 55488635
N-cyclopropyl-2-oxo-2-[2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]hydrazinyl]acetamide
CID 8532463
N'-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 46578398
N-cyclopentyl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9078298
N-cyclooctyl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18106193
N-cyclohexyl-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089346
(5S)-N'-[2-(4-chlorophenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2437859
N-[cyclopropyl-(4-methylphenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24582544
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9087195
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24549306

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 9090710) is (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@H]1CCc2sc(C(=O)NNC(=O)CCc3nc(-c4ccsc4)no3)cc2C1.
What is the InChIKey of (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is ZUMVVFWCLRYNKP-NSHDSACASA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-11-2-3-14-13(8-11)9-15(28-14)19(25)22-21-16(24)4-5-17-20-18(23-26-17)12-6-7-27-10-12/h6-7,9-11H,2-5,8H2,1H3,(H,21,24)(H,22,25)/t11-/m0/s1.
What are the key properties of (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 416.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N'-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 9090710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).