11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C23H29N5O2S2 — CID 10073508

IUPAC11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1
InChIInChI=1S/C23H29N5O2S2/c1-30-18-8-3-2-7-17(18)27-13-11-26(12-14-27)10-5-15-31-23-25-21-20(22(29)28(23)24)16-6-4-9-19(16)32-21/h2-3,7-8H,4-6,9-15,24H2,1H3
InChIKeyFMFSSCQBCGJILE-UHFFFAOYSA-N
MW471.65 g/mol
LogP2.97
Rot. Bonds7

About 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 10073508) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID10073508
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC Name11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1
InChIInChI=1S/C23H29N5O2S2/c1-30-18-8-3-2-7-17(18)27-13-11-26(12-14-27)10-5-15-31-23-25-21-20(22(29)28(23)24)16-6-4-9-19(16)32-21/h2-3,7-8H,4-6,9-15,24H2,1H3
InChIKeyFMFSSCQBCGJILE-UHFFFAOYSA-N
XLogP2.97
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9872238
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9981671
3-Amino-6-ethyl-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10072920
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-thieno[2,3-d]pyrimidin-4-one
CID 10646351
3-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
{[3-(2-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetic acid
CID 1916846
3-(4-methoxyphenyl)-2-(methylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 913216
{[3-(4-methoxyphenyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetonitrile
CID 3808452
3-Amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10576879
11-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
CID 10623653
2-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-5,6-dimethyl-3-phenylamino-3H-thieno[2,3-d]pyrimidin-4-one
CID 10626178
2-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3,5,6-trimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 10647570

Frequently Asked Questions

What is the IUPAC name of 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 10073508) is 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCC4)CC1.
What is the InChIKey of 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is FMFSSCQBCGJILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-30-18-8-3-2-7-17(18)27-13-11-26(12-14-27)10-5-15-31-23-25-21-20(22(29)28(23)24)16-6-4-9-19(16)32-21/h2-3,7-8H,4-6,9-15,24H2,1H3.
What are the key properties of 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 471.65 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-10-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 10073508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).