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

C21H22N8S — CID 46600048

IUPAC4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2nnnc2N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C21H22N8S/c1-2-6-15(7-3-1)29-21(24-25-26-29)28-12-10-27(11-13-28)19-18-16-8-4-5-9-17(16)30-20(18)23-14-22-19/h1-3,6-7,14H,4-5,8-13H2
InChIKeyHWQQQSFZVJOWIR-UHFFFAOYSA-N
MW418.53 g/mol
LogP2.87
Rot. Bonds3

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

4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 46600048) has the molecular formula C21H22N8S and a molecular weight of 418.53 g/mol. Its IUPAC name is 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID46600048
Molecular FormulaC21H22N8S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-n2nnnc2N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
InChIInChI=1S/C21H22N8S/c1-2-6-15(7-3-1)29-21(24-25-26-29)28-12-10-27(11-13-28)19-18-16-8-4-5-9-17(16)30-20(18)23-14-22-19/h1-3,6-7,14H,4-5,8-13H2
InChIKeyHWQQQSFZVJOWIR-UHFFFAOYSA-N
XLogP2.87
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4-pyridin-2-ylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2857441
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
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-(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
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
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
furan-2-yl-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1149179
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 126819385
12-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 6212797
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 46600048) is 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2nnnc2N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1.
What is the InChIKey of 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HWQQQSFZVJOWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8S/c1-2-6-15(7-3-1)29-21(24-25-26-29)28-12-10-27(11-13-28)19-18-16-8-4-5-9-17(16)30-20(18)23-14-22-19/h1-3,6-7,14H,4-5,8-13H2.
What are the key properties of 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 418.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 46600048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).