5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine

C24H21Cl2N7S2 — CID 90890991

IUPAC5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
SMILESCN1CCN(c2nc(Nc3ncc(C4=C=CC=C(Cl)C=C4Cl)s3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C24H21Cl2N7S2/c1-32-10-12-33(13-11-32)22-28-21(30-24(31-22)34-17-7-3-2-4-8-17)29-23-27-15-20(35-23)18-9-5-6-16(25)14-19(18)26/h2-8,14-15H,10-13H2,1H3,(H,27,28,29,30,31)
InChIKeyQFONMMANHSGNCO-UHFFFAOYSA-N
MW542.52 g/mol
LogP5.77
Rot. Bonds6

About 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine

5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 90890991) has the molecular formula C24H21Cl2N7S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
PubChem CID90890991
Molecular FormulaC24H21Cl2N7S2
Molecular Weight542.52 g/mol
Exact Mass541.07
IUPAC Name5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
SMILESCN1CCN(c2nc(Nc3ncc(C4=C=CC=C(Cl)C=C4Cl)s3)nc(Sc3ccccc3)n2)CC1
InChIInChI=1S/C24H21Cl2N7S2/c1-32-10-12-33(13-11-32)22-28-21(30-24(31-22)34-17-7-3-2-4-8-17)29-23-27-15-20(35-23)18-9-5-6-16(25)14-19(18)26/h2-8,14-15H,10-13H2,1H3,(H,27,28,29,30,31)
InChIKeyQFONMMANHSGNCO-UHFFFAOYSA-N
XLogP5.77
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine (CID 90890991) is 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine is CN1CCN(c2nc(Nc3ncc(C4=C=CC=C(Cl)C=C4Cl)s3)nc(Sc3ccccc3)n2)CC1.
What is the InChIKey of 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is QFONMMANHSGNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7S2/c1-32-10-12-33(13-11-32)22-28-21(30-24(31-22)34-17-7-3-2-4-8-17)29-23-27-15-20(35-23)18-9-5-6-16(25)14-19(18)26/h2-8,14-15H,10-13H2,1H3,(H,27,28,29,30,31).
What are the key properties of 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine?
5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 542.52 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 90890991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).