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

C20H24N5S+ — CID 7168074

IUPAC4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc[nH+]c(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C20H23N5S/c1-14-6-7-21-17(12-14)24-8-10-25(11-9-24)19-18-15-4-2-3-5-16(15)26-20(18)23-13-22-19/h6-7,12-13H,2-5,8-11H2,1H3/p+1
InChIKeyZWYYHTFDSCJNNJ-UHFFFAOYSA-O
MW366.51 g/mol
LogP3.02
Rot. Bonds2

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

4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 7168074) has the molecular formula C20H24N5S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID7168074
Molecular FormulaC20H24N5S+
Molecular Weight366.51 g/mol
Exact Mass366.17
IUPAC Name4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cc[nH+]c(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c1
InChIInChI=1S/C20H23N5S/c1-14-6-7-21-17(12-14)24-8-10-25(11-9-24)19-18-15-4-2-3-5-16(15)26-20(18)23-13-22-19/h6-7,12-13H,2-5,8-11H2,1H3/p+1
InChIKeyZWYYHTFDSCJNNJ-UHFFFAOYSA-O
XLogP3.02
TPSA46.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
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
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
12-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133391291
(3-fluoro-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 55831125
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
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
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-(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-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 7168074) is 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cc[nH+]c(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c1.
What is the InChIKey of 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ZWYYHTFDSCJNNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5S/c1-14-6-7-21-17(12-14)24-8-10-25(11-9-24)19-18-15-4-2-3-5-16(15)26-20(18)23-13-22-19/h6-7,12-13H,2-5,8-11H2,1H3/p+1.
What are the key properties of 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 366.51 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 7168074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).