4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C23H29N4OS+ — CID 9025187

IUPAC4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(C)cc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H28N4OS/c1-16-7-8-19(28-2)17(13-16)14-26-9-11-27(12-10-26)22-21-18-5-3-4-6-20(18)29-23(21)25-15-24-22/h7-8,13,15H,3-6,9-12,14H2,1-2H3/p+1
InChIKeyWXENDZMOWCNSGM-UHFFFAOYSA-O
MW409.58 g/mol
LogP2.79
Rot. Bonds4

About 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 9025187) has the molecular formula C23H29N4OS+ and a molecular weight of 409.58 g/mol. Its IUPAC name is 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID9025187
Molecular FormulaC23H29N4OS+
Molecular Weight409.58 g/mol
Exact Mass409.21
IUPAC Name4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCOc1ccc(C)cc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C23H28N4OS/c1-16-7-8-19(28-2)17(13-16)14-26-9-11-27(12-10-26)22-21-18-5-3-4-6-20(18)29-23(21)25-15-24-22/h7-8,13,15H,3-6,9-12,14H2,1-2H3/p+1
InChIKeyWXENDZMOWCNSGM-UHFFFAOYSA-O
XLogP2.79
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9172521
3-(4-benzylpiperazin-4-ium-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 7194425
12-(4-benzylpiperazin-4-ium-1-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 5193684
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409316
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 18095922
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
(7R)-4-(4-benzylpiperazin-4-ium-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2250427
4-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 17418980
4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1323640

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 9025187) is 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is COc1ccc(C)cc1C[NH+]1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is WXENDZMOWCNSGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N4OS/c1-16-7-8-19(28-2)17(13-16)14-26-9-11-27(12-10-26)22-21-18-5-3-4-6-20(18)29-23(21)25-15-24-22/h7-8,13,15H,3-6,9-12,14H2,1-2H3/p+1.
What are the key properties of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 409.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 9025187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).