4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole

C19H15N5S — CID 118159421

IUPAC4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole
SMILESCc1nnc2ccc3c(cc(-c4cscn4)n3Cc3ccccc3)n12
InChIInChI=1S/C19H15N5S/c1-13-21-22-19-8-7-16-18(24(13)19)9-17(15-11-25-12-20-15)23(16)10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3
InChIKeyPEEOUPVIEYVHJB-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.16
Rot. Bonds3

About 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole

4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole (PubChem CID 118159421) has the molecular formula C19H15N5S and a molecular weight of 345.43 g/mol. Its IUPAC name is 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole
PubChem CID118159421
Molecular FormulaC19H15N5S
Molecular Weight345.43 g/mol
Exact Mass345.10
IUPAC Name4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole
SMILESCc1nnc2ccc3c(cc(-c4cscn4)n3Cc3ccccc3)n12
InChIInChI=1S/C19H15N5S/c1-13-21-22-19-8-7-16-18(24(13)19)9-17(15-11-25-12-20-15)23(16)10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3
InChIKeyPEEOUPVIEYVHJB-UHFFFAOYSA-N
XLogP4.16
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole?
The IUPAC name of 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole (CID 118159421) is 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole is Cc1nnc2ccc3c(cc(-c4cscn4)n3Cc3ccccc3)n12.
What is the InChIKey of 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole?
The InChIKey is PEEOUPVIEYVHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5S/c1-13-21-22-19-8-7-16-18(24(13)19)9-17(15-11-25-12-20-15)23(16)10-14-5-3-2-4-6-14/h2-9,11-12H,10H2,1H3.
What are the key properties of 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole?
4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole has a molecular weight of 345.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)-1,3-thiazole is sourced from PubChem (CID 118159421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).