N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

C21H22BrN5O2S — CID 50761623

IUPACN-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCc1cc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)ccc1Br
InChIInChI=1S/C21H22BrN5O2S/c1-12(2)11-26-20(29)19-16(8-9-30-19)27-17(24-25-21(26)27)6-7-18(28)23-14-4-5-15(22)13(3)10-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,28)
InChIKeyXVXNKJLOMRZMEH-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.40
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide

N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (PubChem CID 50761623) has the molecular formula C21H22BrN5O2S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
PubChem CID50761623
Molecular FormulaC21H22BrN5O2S
Molecular Weight488.41 g/mol
Exact Mass487.07
IUPAC NameN-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
SMILESCc1cc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)ccc1Br
InChIInChI=1S/C21H22BrN5O2S/c1-12(2)11-26-20(29)19-16(8-9-30-19)27-17(24-25-21(26)27)6-7-18(28)23-14-4-5-15(22)13(3)10-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,28)
InChIKeyXVXNKJLOMRZMEH-UHFFFAOYSA-N
XLogP4.40
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromo-3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 18590889
N-(3,5-dimethoxyphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 50761678
N-(2,4-difluorophenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 53367419
N-(3,4-dimethylphenyl)-3-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)propanamide
CID 15988278
N-cyclopropyl-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 50761650
N-(3,4-dimethylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904689
3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]-N-[(2R)-2-phenylpropyl]propanamide
CID 93071847
3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 50761631
N-[2-(cyclohexen-1-yl)ethyl]-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide
CID 50761733
3-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 50761740
N-(3-methylphenyl)-4-(7-oxo-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 20904694
N-(4-ethylphenyl)-4-[8-(3-methylbutyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide
CID 20904776

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide (CID 50761623) is N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is Cc1cc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
The InChIKey is XVXNKJLOMRZMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2S/c1-12(2)11-26-20(29)19-16(8-9-30-19)27-17(24-25-21(26)27)6-7-18(28)23-14-4-5-15(22)13(3)10-14/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,23,28).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide?
N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide has a molecular weight of 488.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]propanamide is sourced from PubChem (CID 50761623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).