6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

C24H31N3O2S — CID 2032585

IUPAC6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESCN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3
InChIInChI=1S/C24H31N3O2S/c1-25(2)15-9-16-27-23-21(19-12-7-4-8-13-20(19)30-23)22(28)26(24(27)29)17-14-18-10-5-3-6-11-18/h3,5-6,10-11H,4,7-9,12-17H2,1-2H3
InChIKeyBXTLZSOLVQDMAD-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.69
Rot. Bonds7

About 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione

6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (PubChem CID 2032585) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
PubChem CID2032585
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
SMILESCN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3
InChIInChI=1S/C24H31N3O2S/c1-25(2)15-9-16-27-23-21(19-12-7-4-8-13-20(19)30-23)22(28)26(24(27)29)17-14-18-10-5-3-6-11-18/h3,5-6,10-11H,4,7-9,12-17H2,1-2H3
InChIKeyBXTLZSOLVQDMAD-UHFFFAOYSA-N
XLogP3.69
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione (CID 2032585) is 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is CN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3.
What is the InChIKey of 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
The InChIKey is BXTLZSOLVQDMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-25(2)15-9-16-27-23-21(19-12-7-4-8-13-20(19)30-23)22(28)26(24(27)29)17-14-18-10-5-3-6-11-18/h3,5-6,10-11H,4,7-9,12-17H2,1-2H3.
What are the key properties of 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione?
6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione has a molecular weight of 425.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl]-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 2032585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).