3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide

C18H23N3O3S — CID 84940277

IUPAC3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
SMILESCc1noc(C(C)C)c1C(=O)NNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C18H23N3O3S/c1-9(2)16-15(11(4)21-24-16)18(23)20-19-17(22)14-8-12-7-10(3)5-6-13(12)25-14/h8-10H,5-7H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyCRWQSGTWLLNAHX-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.37
Rot. Bonds3

About 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide

3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide (PubChem CID 84940277) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
PubChem CID84940277
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
SMILESCc1noc(C(C)C)c1C(=O)NNC(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C18H23N3O3S/c1-9(2)16-15(11(4)21-24-16)18(23)20-19-17(22)14-8-12-7-10(3)5-6-13(12)25-14/h8-10H,5-7H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyCRWQSGTWLLNAHX-UHFFFAOYSA-N
XLogP3.37
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153123
3-ethyl-5-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153120
4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 46465209
2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
CID 55552186
2-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 86822827
[(2S)-3-methyl-1-[2-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]hydrazinyl]-1-oxobutan-2-yl]urea
CID 9152858
N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 46612306
2-methyl-3-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 62676210

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide (CID 84940277) is 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide is Cc1noc(C(C)C)c1C(=O)NNC(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide?
The InChIKey is CRWQSGTWLLNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-9(2)16-15(11(4)21-24-16)18(23)20-19-17(22)14-8-12-7-10(3)5-6-13(12)25-14/h8-10H,5-7H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide?
3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide has a molecular weight of 361.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 84940277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).