2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

C16H16BrN7S — CID 136980267

IUPAC2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESBrc1ncc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C16H16BrN7S/c17-16-19-7-11(25-16)8-23-5-2-10(3-6-23)13-14-12-1-4-18-15(12)20-9-24(14)22-21-13/h1,4,7,9-10,18H,2-3,5-6,8H2
InChIKeyBULOXFFZTGAOCJ-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.20
Rot. Bonds3

About 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole

2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 136980267) has the molecular formula C16H16BrN7S and a molecular weight of 418.32 g/mol. Its IUPAC name is 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID136980267
Molecular FormulaC16H16BrN7S
Molecular Weight418.32 g/mol
Exact Mass417.04
IUPAC Name2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESBrc1ncc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1
InChIInChI=1S/C16H16BrN7S/c17-16-19-7-11(25-16)8-23-5-2-10(3-6-23)13-14-12-1-4-18-15(12)20-9-24(14)22-21-13/h1,4,7,9-10,18H,2-3,5-6,8H2
InChIKeyBULOXFFZTGAOCJ-UHFFFAOYSA-N
XLogP3.20
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 136980267) is 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is Brc1ncc(CN2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)s1.
What is the InChIKey of 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is BULOXFFZTGAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN7S/c17-16-19-7-11(25-16)8-23-5-2-10(3-6-23)13-14-12-1-4-18-15(12)20-9-24(14)22-21-13/h1,4,7,9-10,18H,2-3,5-6,8H2.
What are the key properties of 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole?
2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 418.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 136980267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).