N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C24H18Cl2N4OS — CID 155806660

IUPACN-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)ncnc12
InChIInChI=1S/C24H18Cl2N4OS/c1-13-9-14(2)29-24-20(13)21-22(32-24)23(28-12-27-21)30-16-4-6-17(7-5-16)31-11-15-3-8-18(25)19(26)10-15/h3-10,12H,11H2,1-2H3,(H,27,28,30)
InChIKeyVOSMKJOEFBEIHZ-UHFFFAOYSA-N
MW481.41 g/mol
LogP7.49
Rot. Bonds5

About N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 155806660) has the molecular formula C24H18Cl2N4OS and a molecular weight of 481.41 g/mol. Its IUPAC name is N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID155806660
Molecular FormulaC24H18Cl2N4OS
Molecular Weight481.41 g/mol
Exact Mass480.06
IUPAC NameN-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)ncnc12
InChIInChI=1S/C24H18Cl2N4OS/c1-13-9-14(2)29-24-20(13)21-22(32-24)23(28-12-27-21)30-16-4-6-17(7-5-16)31-11-15-3-8-18(25)19(26)10-15/h3-10,12H,11H2,1-2H3,(H,27,28,30)
InChIKeyVOSMKJOEFBEIHZ-UHFFFAOYSA-N
XLogP7.49
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.41
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 155806660) is N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)sc1c(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)ncnc12.
What is the InChIKey of N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is VOSMKJOEFBEIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4OS/c1-13-9-14(2)29-24-20(13)21-22(32-24)23(28-12-27-21)30-16-4-6-17(7-5-16)31-11-15-3-8-18(25)19(26)10-15/h3-10,12H,11H2,1-2H3,(H,27,28,30).
What are the key properties of N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 481.41 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 155806660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).