N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

C21H22BrN3O3S — CID 24595135

IUPACN-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H22BrN3O3S/c1-25(11-12-28-14-7-5-13(22)6-8-14)18(26)10-9-17-23-20(27)19-15-3-2-4-16(15)29-21(19)24-17/h5-8H,2-4,9-12H2,1H3,(H,23,24,27)
InChIKeyUTJMSVIRXLZJMC-UHFFFAOYSA-N
MW476.40 g/mol
LogP3.71
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide

N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (PubChem CID 24595135) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
PubChem CID24595135
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C21H22BrN3O3S/c1-25(11-12-28-14-7-5-13(22)6-8-14)18(26)10-9-17-23-20(27)19-15-3-2-4-16(15)29-21(19)24-17/h5-8H,2-4,9-12H2,1H3,(H,23,24,27)
InChIKeyUTJMSVIRXLZJMC-UHFFFAOYSA-N
XLogP3.71
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide (CID 24595135) is N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is CN(CCOc1ccc(Br)cc1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
The InChIKey is UTJMSVIRXLZJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-25(11-12-28-14-7-5-13(22)6-8-14)18(26)10-9-17-23-20(27)19-15-3-2-4-16(15)29-21(19)24-17/h5-8H,2-4,9-12H2,1H3,(H,23,24,27).
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide?
N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide has a molecular weight of 476.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N-methyl-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide is sourced from PubChem (CID 24595135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).