2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole

C26H25N5S — CID 44545548

IUPAC2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
SMILESCc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1
InChIInChI=1S/C26H25N5S/c1-17-27-15-25(32-17)23-12-21-22-11-20(13-29-26(22)30-24(21)14-28-23)19-7-5-18(6-8-19)16-31-9-3-2-4-10-31/h5-8,11-15H,2-4,9-10,16H2,1H3,(H,29,30)
InChIKeyYUFOXMXEOLWMFG-UHFFFAOYSA-N
MW439.59 g/mol
LogP6.20
Rot. Bonds4

About 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole

2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole (PubChem CID 44545548) has the molecular formula C26H25N5S and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
PubChem CID44545548
Molecular FormulaC26H25N5S
Molecular Weight439.59 g/mol
Exact Mass439.18
IUPAC Name2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole
SMILESCc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1
InChIInChI=1S/C26H25N5S/c1-17-27-15-25(32-17)23-12-21-22-11-20(13-29-26(22)30-24(21)14-28-23)19-7-5-18(6-8-19)16-31-9-3-2-4-10-31/h5-8,11-15H,2-4,9-10,16H2,1H3,(H,29,30)
InChIKeyYUFOXMXEOLWMFG-UHFFFAOYSA-N
XLogP6.20
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.59
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole (CID 44545548) is 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole is Cc1ncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)s1.
What is the InChIKey of 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole?
The InChIKey is YUFOXMXEOLWMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5S/c1-17-27-15-25(32-17)23-12-21-22-11-20(13-29-26(22)30-24(21)14-28-23)19-7-5-18(6-8-19)16-31-9-3-2-4-10-31/h5-8,11-15H,2-4,9-10,16H2,1H3,(H,29,30).
What are the key properties of 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole?
2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole has a molecular weight of 439.59 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl]-1,3-thiazole is sourced from PubChem (CID 44545548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).