3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide

C16H19N3O3S — CID 9152915

IUPAC3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
SMILESCc1noc(C)c1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C16H19N3O3S/c1-8-4-5-12-11(6-8)7-13(23-12)15(20)17-18-16(21)14-9(2)19-22-10(14)3/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,21)/t8-/m1/s1
InChIKeyISYDHGLBFBIANW-MRVPVSSYSA-N
MW333.41 g/mol
LogP2.55
Rot. Bonds2

About 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide

3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide (PubChem CID 9152915) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
PubChem CID9152915
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
SMILESCc1noc(C)c1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
InChIInChI=1S/C16H19N3O3S/c1-8-4-5-12-11(6-8)7-13(23-12)15(20)17-18-16(21)14-9(2)19-22-10(14)3/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,21)/t8-/m1/s1
InChIKeyISYDHGLBFBIANW-MRVPVSSYSA-N
XLogP2.55
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.55
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-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
CID 84940277
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
2-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 86822827
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9151174
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
(5S)-5-methyl-N'-(1-pyridin-4-ylethenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2499128
(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide (CID 9152915) is 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide is Cc1noc(C)c1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2.
What is the InChIKey of 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?
The InChIKey is ISYDHGLBFBIANW-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-8-4-5-12-11(6-8)7-13(23-12)15(20)17-18-16(21)14-9(2)19-22-10(14)3/h7-8H,4-6H2,1-3H3,(H,17,20)(H,18,21)/t8-/m1/s1.
What are the key properties of 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide has a molecular weight of 333.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 9152915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).