12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C21H24N6S — CID 73350370

IUPAC12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCNCC3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C21H24N6S/c1-15-14-24-20-19(23-9-12-26-10-7-22-8-11-26)25-17-13-18(28-21(17)27(15)20)16-5-3-2-4-6-16/h2-6,13-14,22H,7-12H2,1H3,(H,23,25)
InChIKeyDMLRYQRZNYXCBZ-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.24
Rot. Bonds5

About 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 73350370) has the molecular formula C21H24N6S and a molecular weight of 392.53 g/mol. Its IUPAC name is 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID73350370
Molecular FormulaC21H24N6S
Molecular Weight392.53 g/mol
Exact Mass392.18
IUPAC Name12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCNCC3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C21H24N6S/c1-15-14-24-20-19(23-9-12-26-10-7-22-8-11-26)25-17-13-18(28-21(17)27(15)20)16-5-3-2-4-6-16/h2-6,13-14,22H,7-12H2,1H3,(H,23,25)
InChIKeyDMLRYQRZNYXCBZ-UHFFFAOYSA-N
XLogP3.24
TPSA57.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 73350370) is 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is Cc1cnc2c(NCCN3CCNCC3)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is DMLRYQRZNYXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S/c1-15-14-24-20-19(23-9-12-26-10-7-22-8-11-26)25-17-13-18(28-21(17)27(15)20)16-5-3-2-4-6-16/h2-6,13-14,22H,7-12H2,1H3,(H,23,25).
What are the key properties of 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 392.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-phenyl-N-(2-piperazin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 73350370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).