3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

C19H24N6OS — CID 133281408

IUPAC3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)n1
InChIInChI=1S/C19H24N6OS/c1-12(18-22-13(2)23-26-18)24-7-9-25(10-8-24)17-16-14-5-3-4-6-15(14)27-19(16)21-11-20-17/h11-12H,3-10H2,1-2H3
InChIKeyCSFNOAPDEPELBC-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.14
Rot. Bonds3

About 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole

3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (PubChem CID 133281408) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
PubChem CID133281408
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)n1
InChIInChI=1S/C19H24N6OS/c1-12(18-22-13(2)23-26-18)24-7-9-25(10-8-24)17-16-14-5-3-4-6-15(14)27-19(16)21-11-20-17/h11-12H,3-10H2,1-2H3
InChIKeyCSFNOAPDEPELBC-UHFFFAOYSA-N
XLogP3.14
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
2-methyl-4-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133476643
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
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
4-[4-(4-methylpyridin-1-ium-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7168074
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
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-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133422933
4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2254141

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole (CID 133281408) is 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)n1.
What is the InChIKey of 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
The InChIKey is CSFNOAPDEPELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-12(18-22-13(2)23-26-18)24-7-9-25(10-8-24)17-16-14-5-3-4-6-15(14)27-19(16)21-11-20-17/h11-12H,3-10H2,1-2H3.
What are the key properties of 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole has a molecular weight of 384.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 133281408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).