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

C22H20N4O3S — CID 2332720

IUPAC5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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)n4ccccc4nc3s2)CC1
InChIInChI=1S/C22H20N4O3S/c1-29-17-7-3-2-6-16(17)24-10-12-25(13-11-24)22(28)18-14-15-20(30-18)23-19-8-4-5-9-26(19)21(15)27/h2-9,14H,10-13H2,1H3
InChIKeyJFLGWDIDCZJGQD-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.88
Rot. Bonds3

About 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 2332720) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID2332720
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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)n4ccccc4nc3s2)CC1
InChIInChI=1S/C22H20N4O3S/c1-29-17-7-3-2-6-16(17)24-10-12-25(13-11-24)22(28)18-14-15-20(30-18)23-19-8-4-5-9-26(19)21(15)27/h2-9,14H,10-13H2,1H3
InChIKeyJFLGWDIDCZJGQD-UHFFFAOYSA-N
XLogP2.88
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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

5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4168621
5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2333179
(4-chlorothieno[3,2-c]quinolin-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 46256029
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2030782
[4-(2-methoxyphenyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 7494639
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866629
[4-(2-methoxyphenyl)piperazin-1-yl]-([1,2,5]thiadiazolo[3,4-b]pyridin-6-yl)methanone
CID 91948945
[4-(2-methoxyphenyl)piperazin-1-yl]-(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 132970117
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2349298
5-methoxy-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyran-4-one
CID 27378207

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 2332720) is 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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]-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]-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)n4ccccc4nc3s2)CC1.
What is the InChIKey of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is JFLGWDIDCZJGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-29-17-7-3-2-6-16(17)24-10-12-25(13-11-24)22(28)18-14-15-20(30-18)23-19-8-4-5-9-26(19)21(15)27/h2-9,14H,10-13H2,1H3.
What are the key properties of 5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-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]-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 420.49 g/mol, XLogP of 2.88, 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]-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 2332720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).