N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C22H28N6O2S2 — CID 24553554

IUPACN'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCSc1nc2nc(C)c(CCC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)c(C)n2n1
InChIInChI=1S/C22H28N6O2S2/c1-13-16(14(2)28-21(23-13)24-22(27-28)31-3)10-11-19(29)25-26-20(30)18-12-15-8-6-4-5-7-9-17(15)32-18/h12H,4-11H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOMTKZTLWWJNBFJ-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.58
Rot. Bonds5

About N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 24553554) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID24553554
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESCSc1nc2nc(C)c(CCC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)c(C)n2n1
InChIInChI=1S/C22H28N6O2S2/c1-13-16(14(2)28-21(23-13)24-22(27-28)31-3)10-11-19(29)25-26-20(30)18-12-15-8-6-4-5-7-9-17(15)32-18/h12H,4-11H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOMTKZTLWWJNBFJ-UHFFFAOYSA-N
XLogP3.58
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methoxypropanamide
CID 18151038
N'-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24607686
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]propanamide
CID 24624923
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 42370444
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-ethylphenyl)propanamide
CID 7603292
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 24667649
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8777750
N-cyclopentyl-2-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]benzamide
CID 28542655
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 27164743

Frequently Asked Questions

What is the IUPAC name of N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 24553554) is N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is CSc1nc2nc(C)c(CCC(=O)NNC(=O)c3cc4c(s3)CCCCCC4)c(C)n2n1.
What is the InChIKey of N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is OMTKZTLWWJNBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-13-16(14(2)28-21(23-13)24-22(27-28)31-3)10-11-19(29)25-26-20(30)18-12-15-8-6-4-5-7-9-17(15)32-18/h12H,4-11H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 472.64 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 24553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).