3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide

C26H31N3O2S2 — CID 60575826

IUPAC3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
SMILESCCCN(C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCc2ccccc2C1
InChIInChI=1S/C26H31N3O2S2/c1-2-13-29(19-11-10-17-6-3-4-7-18(17)15-19)23(30)12-14-32-16-22-27-25(31)24-20-8-5-9-21(20)33-26(24)28-22/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,27,28,31)
InChIKeyCOQWHJURNIIHLL-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.89
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide

3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide (PubChem CID 60575826) has the molecular formula C26H31N3O2S2 and a molecular weight of 481.69 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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide.

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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
PubChem CID60575826
Molecular FormulaC26H31N3O2S2
Molecular Weight481.69 g/mol
Exact Mass481.19
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
SMILESCCCN(C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCc2ccccc2C1
InChIInChI=1S/C26H31N3O2S2/c1-2-13-29(19-11-10-17-6-3-4-7-18(17)15-19)23(30)12-14-32-16-22-27-25(31)24-20-8-5-9-21(20)33-26(24)28-22/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,27,28,31)
InChIKeyCOQWHJURNIIHLL-UHFFFAOYSA-N
XLogP4.89
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide?
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide (CID 60575826) 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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide.
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide?
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide is CCCN(C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCc2ccccc2C1.
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide?
The InChIKey is COQWHJURNIIHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S2/c1-2-13-29(19-11-10-17-6-3-4-7-18(17)15-19)23(30)12-14-32-16-22-27-25(31)24-20-8-5-9-21(20)33-26(24)28-22/h3-4,6-7,19H,2,5,8-16H2,1H3,(H,27,28,31).
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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide?
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide has a molecular weight of 481.69 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide is sourced from PubChem (CID 60575826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).