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

C22H25N5S — CID 20823975

IUPAC12-methyl-4-phenyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C22H25N5S/c1-16-15-24-21-20(23-10-13-26-11-6-3-7-12-26)25-18-14-19(28-22(18)27(16)21)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,23,25)
InChIKeyKRIKINNADKZJQU-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.82
Rot. Bonds5

About 12-methyl-4-phenyl-N-(2-piperidin-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-piperidin-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 20823975) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 12-methyl-4-phenyl-N-(2-piperidin-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-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID20823975
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name12-methyl-4-phenyl-N-(2-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCc1cnc2c(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C22H25N5S/c1-16-15-24-21-20(23-10-13-26-11-6-3-7-12-26)25-18-14-19(28-22(18)27(16)21)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,23,25)
InChIKeyKRIKINNADKZJQU-UHFFFAOYSA-N
XLogP4.82
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-methyl-4-phenyl-N-(2-piperidin-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-piperidin-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-piperidin-1-ylethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 20823975) is 12-methyl-4-phenyl-N-(2-piperidin-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-piperidin-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-piperidin-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(NCCN3CCCCC3)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of 12-methyl-4-phenyl-N-(2-piperidin-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 KRIKINNADKZJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-16-15-24-21-20(23-10-13-26-11-6-3-7-12-26)25-18-14-19(28-22(18)27(16)21)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,23,25).
What are the key properties of 12-methyl-4-phenyl-N-(2-piperidin-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-piperidin-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 391.54 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-4-phenyl-N-(2-piperidin-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 20823975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).