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

C20H29N5S — CID 133315625

IUPAC4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCN1CCCC(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)C1
InChIInChI=1S/C20H29N5S/c1-23-8-4-5-15(13-23)24-9-11-25(12-10-24)19-18-16-6-2-3-7-17(16)26-20(18)22-14-21-19/h14-15H,2-13H2,1H3
InChIKeyDYBZDJSDAQSNRJ-UHFFFAOYSA-N
MW371.55 g/mol
LogP2.79
Rot. Bonds2

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

4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133315625) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133315625
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCN1CCCC(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)C1
InChIInChI=1S/C20H29N5S/c1-23-8-4-5-15(13-23)24-9-11-25(12-10-24)19-18-16-6-2-3-7-17(16)26-20(18)22-14-21-19/h14-15H,2-13H2,1H3
InChIKeyDYBZDJSDAQSNRJ-UHFFFAOYSA-N
XLogP2.79
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine 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
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]acetamide
CID 133274961
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2576052
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
N-methyl-N-[[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methyl]butan-1-amine
CID 52680157
4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 51286391
2-ethyl-4-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)morpholine
CID 43055518

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133315625) is 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CN1CCCC(N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)C1.
What is the InChIKey of 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DYBZDJSDAQSNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-23-8-4-5-15(13-23)24-9-11-25(12-10-24)19-18-16-6-2-3-7-17(16)26-20(18)22-14-21-19/h14-15H,2-13H2,1H3.
What are the key properties of 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 371.55 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133315625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).