5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine

C22H17ClFN7S — CID 137430583

IUPAC5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1
InChIInChI=1S/C22H17ClFN7S/c1-31-7-6-16(30-31)20-18(13-8-15(23)19-17(9-13)32-11-27-19)29-22(21(25)28-20)26-10-12-2-4-14(24)5-3-12/h2-9,11H,10H2,1H3,(H2,25,28)(H,26,29)
InChIKeyGEVZIECEMJBYPT-UHFFFAOYSA-N
MW465.95 g/mol
LogP5.14
Rot. Bonds5

About 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine

5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine (PubChem CID 137430583) has the molecular formula C22H17ClFN7S and a molecular weight of 465.95 g/mol. Its IUPAC name is 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
PubChem CID137430583
Molecular FormulaC22H17ClFN7S
Molecular Weight465.95 g/mol
Exact Mass465.09
IUPAC Name5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1
InChIInChI=1S/C22H17ClFN7S/c1-31-7-6-16(30-31)20-18(13-8-15(23)19-17(9-13)32-11-27-19)29-22(21(25)28-20)26-10-12-2-4-14(24)5-3-12/h2-9,11H,10H2,1H3,(H2,25,28)(H,26,29)
InChIKeyGEVZIECEMJBYPT-UHFFFAOYSA-N
XLogP5.14
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The IUPAC name of 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine (CID 137430583) is 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The canonical SMILES for 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine is Cn1ccc(-c2nc(N)c(NCc3ccc(F)cc3)nc2-c2cc(Cl)c3ncsc3c2)n1.
What is the InChIKey of 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
The InChIKey is GEVZIECEMJBYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7S/c1-31-7-6-16(30-31)20-18(13-8-15(23)19-17(9-13)32-11-27-19)29-22(21(25)28-20)26-10-12-2-4-14(24)5-3-12/h2-9,11H,10H2,1H3,(H2,25,28)(H,26,29).
What are the key properties of 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine?
5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine has a molecular weight of 465.95 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1,3-benzothiazol-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-(1-methylpyrazol-3-yl)pyrazine-2,3-diamine is sourced from PubChem (CID 137430583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).