7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

C22H25N5S — CID 7406402

IUPAC7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESC1=CC[C@@H](CN2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)CC1
InChIInChI=1S/C22H25N5S/c1-3-7-17(8-4-1)15-26-11-13-27(14-12-26)22-21-20(23-16-24-22)19(25-28-21)18-9-5-2-6-10-18/h1-3,5-6,9-10,16-17H,4,7-8,11-15H2/t17-/m1/s1
InChIKeyAEPVWDFNQYVAOI-QGZVFWFLSA-N
MW391.54 g/mol
LogP4.23
Rot. Bonds4

About 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine

7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 7406402) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID7406402
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine
SMILESC1=CC[C@@H](CN2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)CC1
InChIInChI=1S/C22H25N5S/c1-3-7-17(8-4-1)15-26-11-13-27(14-12-26)22-21-20(23-16-24-22)19(25-28-21)18-9-5-2-6-10-18/h1-3,5-6,9-10,16-17H,4,7-8,11-15H2/t17-/m1/s1
InChIKeyAEPVWDFNQYVAOI-QGZVFWFLSA-N
XLogP4.23
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine (CID 7406402) is 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is C1=CC[C@@H](CN2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)CC1.
What is the InChIKey of 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is AEPVWDFNQYVAOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5S/c1-3-7-17(8-4-1)15-26-11-13-27(14-12-26)22-21-20(23-16-24-22)19(25-28-21)18-9-5-2-6-10-18/h1-3,5-6,9-10,16-17H,4,7-8,11-15H2/t17-/m1/s1.
What are the key properties of 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine?
7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 391.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(1S)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-3-phenyl-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 7406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).