N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

About N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine

N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (PubChem CID 143192547) has the molecular formula C27H30ClFN6OS2 and a molecular weight of 573.16 g/mol. Its IUPAC name is N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

Molecular Properties

Compound Name	N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
PubChem CID	143192547
Molecular Formula	C27H30ClFN6OS2
Molecular Weight	573.16 g/mol
Exact Mass	572.16
IUPAC Name	N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
SMILES	CSCCNCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OC/C(C)=C/CF)c(Cl)c3)c12
InChI	InChI=1S/C27H30ClFN6OS2/c1-17(7-8-29)15-36-23-6-3-18(13-21(23)28)34-26-24-19-4-5-22-20(25(19)38-27(24)32-16-31-26)14-33-35(22)11-9-30-10-12-37-2/h3,6-7,13-14,16,30H,4-5,8-12,15H2,1-2H3,(H,31,32,34)/b17-7+
InChIKey	KIDZQWSPLHVVST-REZTVBANSA-N
XLogP	6.30
TPSA	76.89 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The IUPAC name of N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine (CID 143192547) is N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine.

What is the SMILES notation for N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The canonical SMILES for N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is CSCCNCCn1ncc2c1CCc1c-2sc2ncnc(Nc3ccc(OC/C(C)=C/CF)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

The InChIKey is KIDZQWSPLHVVST-REZTVBANSA-N. The full InChI is InChI=1S/C27H30ClFN6OS2/c1-17(7-8-29)15-36-23-6-3-18(13-21(23)28)34-26-24-19-4-5-22-20(25(19)38-27(24)32-16-31-26)14-33-35(22)11-9-30-10-12-37-2/h3,6-7,13-14,16,30H,4-5,8-12,15H2,1-2H3,(H,31,32,34)/b17-7+.

What are the key properties of N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine?

N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine has a molecular weight of 573.16 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(E)-4-fluoro-2-methylbut-2-enoxy]phenyl]-5-[2-(2-methylsulfanylethylamino)ethyl]-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine is sourced from PubChem (CID 143192547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).