5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C23H22N4O3S — CID 2158489

IUPAC5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1
InChIInChI=1S/C23H22N4O3S/c1-15-6-5-9-27-20(15)24-21-16(22(27)28)14-19(31-21)23(29)26-12-10-25(11-13-26)17-7-3-4-8-18(17)30-2/h3-9,14H,10-13H2,1-2H3
InChIKeyPRFIPBIEXDDTOJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.19
Rot. Bonds3

About 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 2158489) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID2158489
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1
InChIInChI=1S/C23H22N4O3S/c1-15-6-5-9-27-20(15)24-21-16(22(27)28)14-19(31-21)23(29)26-12-10-25(11-13-26)17-7-3-4-8-18(17)30-2/h3-9,14H,10-13H2,1-2H3
InChIKeyPRFIPBIEXDDTOJ-UHFFFAOYSA-N
XLogP3.19
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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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
4-[2-[4-(5-Chloro-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 22002244
4-[2-[4-(2-Methoxy-5-phenylphenyl)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 22464806
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
N-(2-ethoxyphenyl)-N,3-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017768
11-Methyl-4-[2-[4-(2-phenoxyphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 44405574
11-Methyl-4-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 44405586
4-[2-[4-[2-(2,2-Dimethylpropoxy)phenyl]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 44405587
4-[2-[4-(4-Chloro-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 44405677
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44420428

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 2158489) is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is PRFIPBIEXDDTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-6-5-9-27-20(15)24-21-16(22(27)28)14-19(31-21)23(29)26-12-10-25(11-13-26)17-7-3-4-8-18(17)30-2/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 434.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-10-methyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 2158489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).