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)-diene-3,5-dione

C23H29N5O3S — CID 46202822

IUPAC4-[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)-diene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CCN(C)C4)CC1
InChIInChI=1S/C23H29N5O3S/c1-25-8-7-16-19(15-25)32-21-20(16)22(29)28(23(30)24-21)14-11-26-9-12-27(13-10-26)17-5-3-4-6-18(17)31-2/h3-6H,7-15H2,1-2H3,(H,24,30)
InChIKeyNSBHHQLLSIAEMH-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.57
Rot. Bonds5

About 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)-diene-3,5-dione

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)-diene-3,5-dione (PubChem CID 46202822) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is 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)-diene-3,5-dione.

Molecular Properties

Compound Name4-[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)-diene-3,5-dione
PubChem CID46202822
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC Name4-[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)-diene-3,5-dione
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CCN(C)C4)CC1
InChIInChI=1S/C23H29N5O3S/c1-25-8-7-16-19(15-25)32-21-20(16)22(29)28(23(30)24-21)14-11-26-9-12-27(13-10-26)17-5-3-4-6-18(17)31-2/h3-6H,7-15H2,1-2H3,(H,24,30)
InChIKeyNSBHHQLLSIAEMH-UHFFFAOYSA-N
XLogP1.57
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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)-diene-3,5-dione with MolForge

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Related Compounds

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
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091
ethane;2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 145481793
(11E)-11-methoxyimino-6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methyl-2-thia-6,8-diazatricyclo[6.3.1.04,12]dodeca-1(12),3-diene-5,7-dione
CID 15697725
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 10066711
2-benzyl-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141242885
1-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]ethanone
CID 141242869
1-[9-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-pyrido[3,4-b]indol-2-yl]prop-2-en-1-one
CID 90739785
8-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane
CID 91175369
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methyl-6-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 101108349
(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433208
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4H-1,2,4-benzothiadiazin-3-one
CID 56622049

Frequently Asked Questions

What is the IUPAC name of 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)-diene-3,5-dione?
The IUPAC name of 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)-diene-3,5-dione (CID 46202822) is 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)-diene-3,5-dione.
What is the SMILES notation for 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)-diene-3,5-dione?
The canonical SMILES for 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)-diene-3,5-dione is COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc4c(c3c2=O)CCN(C)C4)CC1.
What is the InChIKey of 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)-diene-3,5-dione?
The InChIKey is NSBHHQLLSIAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-25-8-7-16-19(15-25)32-21-20(16)22(29)28(23(30)24-21)14-11-26-9-12-27(13-10-26)17-5-3-4-6-18(17)31-2/h3-6H,7-15H2,1-2H3,(H,24,30).
What are the key properties of 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)-diene-3,5-dione?
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)-diene-3,5-dione has a molecular weight of 455.58 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-diene-3,5-dione is sourced from PubChem (CID 46202822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).