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

C20H21N3O3S2 — CID 32579255

IUPAC3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
SMILESO=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NOCc1ccccc1
InChIInChI=1S/C20H21N3O3S2/c24-17(23-26-11-13-5-2-1-3-6-13)9-10-27-12-16-21-19(25)18-14-7-4-8-15(14)28-20(18)22-16/h1-3,5-6H,4,7-12H2,(H,23,24)(H,21,22,25)
InChIKeyNPEXOQOHLCIKIN-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.34
Rot. Bonds8

About 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

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 (PubChem CID 32579255) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
PubChem CID32579255
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-phenylmethoxypropanamide
SMILESO=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NOCc1ccccc1
InChIInChI=1S/C20H21N3O3S2/c24-17(23-26-11-13-5-2-1-3-6-13)9-10-27-12-16-21-19(25)18-14-7-4-8-15(14)28-20(18)22-16/h1-3,5-6H,4,7-12H2,(H,23,24)(H,21,22,25)
InChIKeyNPEXOQOHLCIKIN-UHFFFAOYSA-N
XLogP3.34
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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
N-[(4-chlorophenyl)methyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27660364
N-(4-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26719724
3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 55339772
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
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
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-(4-amino-3,5-dichlorophenyl)-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 55362883
methyl 2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]-3-phenylpropanoate
CID 17404595
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NOCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is NPEXOQOHLCIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-17(23-26-11-13-5-2-1-3-6-13)9-10-27-12-16-21-19(25)18-14-7-4-8-15(14)28-20(18)22-16/h1-3,5-6H,4,7-12H2,(H,23,24)(H,21,22,25).
What are the key properties of 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?
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 has a molecular weight of 415.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 32579255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).