5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

C22H22ClN7OS — CID 44610188

IUPAC5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4ccc(N5CCNCC5)cc4Cl)n3)nc2c1
InChIInChI=1S/C22H22ClN7OS/c1-31-15-3-5-20-18(11-15)27-21(32-20)13-25-22-28-19(12-26-29-22)16-4-2-14(10-17(16)23)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,28,29)
InChIKeyQJJPURHOQIZNPH-UHFFFAOYSA-N
MW467.99 g/mol
LogP3.83
Rot. Bonds6

About 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine

5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (PubChem CID 44610188) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
PubChem CID44610188
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4ccc(N5CCNCC5)cc4Cl)n3)nc2c1
InChIInChI=1S/C22H22ClN7OS/c1-31-15-3-5-20-18(11-15)27-21(32-20)13-25-22-28-19(12-26-29-22)16-4-2-14(10-17(16)23)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,28,29)
InChIKeyQJJPURHOQIZNPH-UHFFFAOYSA-N
XLogP3.83
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine (CID 44610188) is 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4ccc(N5CCNCC5)cc4Cl)n3)nc2c1.
What is the InChIKey of 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is QJJPURHOQIZNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-31-15-3-5-20-18(11-15)27-21(32-20)13-25-22-28-19(12-26-29-22)16-4-2-14(10-17(16)23)30-8-6-24-7-9-30/h2-5,10-12,24H,6-9,13H2,1H3,(H,25,28,29).
What are the key properties of 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine?
5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 467.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-piperazin-1-ylphenyl)-N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 44610188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).