N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide

C23H26N4O4S2 — CID 55333314

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C23H26N4O4S2/c1-13-6-7-14(2)16(10-13)31-11-20(29)27-26-19(28)8-9-32-12-18-24-22(30)21-15-4-3-5-17(15)33-23(21)25-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,26,28)(H,27,29)(H,24,25,30)
InChIKeyXFEIVSWUVZHNMN-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.94
Rot. Bonds8

About N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide (PubChem CID 55333314) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
PubChem CID55333314
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1
InChIInChI=1S/C23H26N4O4S2/c1-13-6-7-14(2)16(10-13)31-11-20(29)27-26-19(28)8-9-32-12-18-24-22(30)21-15-4-3-5-17(15)33-23(21)25-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,26,28)(H,27,29)(H,24,25,30)
InChIKeyXFEIVSWUVZHNMN-UHFFFAOYSA-N
XLogP2.94
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26721897
N-(2-fluoro-5-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26645412
N'-(4-methoxypyrimidin-2-yl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide
CID 55619508
N-(2,5-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 37345534
N-[(2-methoxy-4-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 55539886
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
CID 55993217
N-(5-chloro-2,4-dimethoxyphenyl)-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24514320
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
CID 32579255
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
N-[2-(4-chlorophenoxy)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 26663239
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
N-[2-(N-methylanilino)ethyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
CID 24655102

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide (CID 55333314) is N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
The InChIKey is XFEIVSWUVZHNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-13-6-7-14(2)16(10-13)31-11-20(29)27-26-19(28)8-9-32-12-18-24-22(30)21-15-4-3-5-17(15)33-23(21)25-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,26,28)(H,27,29)(H,24,25,30).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide has a molecular weight of 486.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)acetyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanehydrazide is sourced from PubChem (CID 55333314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).